Compound_ID stringlengths 4 58 | Sau_R1_10uM float64 0.09 12.3 | Sau_R2_10uM float64 0.09 7.45 | Sau_Mean_10uM float64 0.09 9.88 | HepG2_R1_10uM float64 0.06 2.06 | HepG2_R2_10uM float64 0.06 1.99 | HepG2_Mean_10uM float64 0.06 2.03 | HSkMC_R1_10uM float64 0.03 1.18 | HSkMC_R2_10uM float64 0.03 1.24 | HSkMC_Mean_10uM float64 0.03 1.19 | IMR90_R1_10uM float64 0.05 2.7 | IMR90_R2_10uM float64 0.05 2.39 | IMR90_Mean_10uM float64 0.05 2.54 | SMILES_original stringlengths 3 700 | Sau_R1_10uM_inhibition float64 -11.32 0.91 | Sau_R2_10uM_inhibition float64 -6.45 0.91 | Sau_Mean_10uM_inhibition float64 -8.88 0.91 | HepG2_R1_10uM_inhibition float64 -1.06 0.94 | HepG2_R2_10uM_inhibition float64 -0.99 0.94 | HepG2_Mean_10uM_inhibition float64 -1.03 0.94 | HSkMC_R1_10uM_inhibition float64 -0.18 0.97 | HSkMC_R2_10uM_inhibition float64 -0.24 0.97 | HSkMC_Mean_10uM_inhibition float64 -0.19 0.97 | IMR90_R1_10uM_inhibition float64 -1.7 0.95 | IMR90_R2_10uM_inhibition float64 -1.39 0.95 | IMR90_Mean_10uM_inhibition float64 -1.54 0.95 | id stringlengths 12 12 | inchikey stringlengths 27 27 | pubchem_name stringlengths 4 628 ⌀ | pubchem_id float64 19 178M ⌀ | smiles stringlengths 3 700 | scaffold stringlengths 5 359 ⌀ | mwt float64 41 4.18k | clogp float64 -48.62 17.9 | tpsa float64 0 1.75k | is_train bool 2
classes | is_test bool 2
classes | is_validation bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BRD-K24469697 | 1.622797 | 2.377519 | 2.000158 | 1.007167 | 0.991672 | 0.99942 | 1.032565 | 1.034418 | 1.033491 | 0.905113 | 0.90461 | 0.904861 | CN1[C@@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COc2ccc(cc2C1=O)NC(=O)c1ccc(cc1)C(F)(F)F | -0.622797 | -1.377519 | -1.000158 | -0.007167 | 0.008328 | 0.00058 | -0.032565 | -0.034418 | -0.033491 | 0.094887 | 0.09539 | 0.095139 | SCB-89139265 | CCWJWXJNOLFYBD-BUAQGSAMSA-N | n-[(2s,4ar,12ar)-2-[2-(2,3-dihydro-1h-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide | 54,654,290 | CN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]21 | O=C(C[C@@H]1CC[C@H]2NC(=O)c3cc(NC(=O)c4ccccc4)ccc3OC[C@@H]2O1)NC1Cc2ccccc2C1 | 607.229406 | 5.012 | 96.97 | false | false | true |
BRD-K15179879 | 2.461311 | 1.762078 | 2.111694 | 0.171303 | 0.169184 | 0.170243 | 0.554264 | 0.55887 | 0.556567 | 0.066357 | 0.070939 | 0.068648 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | -1.461311 | -0.762078 | -1.111694 | 0.828697 | 0.830816 | 0.829757 | 0.445736 | 0.44113 | 0.443433 | 0.933643 | 0.929061 | 0.931352 | SCB-14178594 | BLMPQMFVWMYDKT-NZTKNTHTSA-N | carfilzomib | 11,556,711 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | O=C(CN1CCOCC1)N[C@@H](CCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)C1CO1 | 719.425799 | 2.5835 | 158.47 | false | false | true |
ANAZOLENE SODIUM | 2.1605 | 2.1449 | 2.1527 | 0.957199 | 0.955906 | 0.956552 | 0.923979 | 0.939315 | 0.931647 | 1.144948 | 0.788561 | 0.966755 | O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+] | -1.1605 | -1.1449 | -1.1527 | 0.042801 | 0.044094 | 0.043448 | 0.076021 | 0.060685 | 0.068353 | -0.144948 | 0.211439 | 0.033245 | SCB-10498602 | ADGGJQPKBDIZMT-UHFFFAOYSA-K | c26h16n3na3o10s3 | 102,248,333 | O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+] | c1ccc(Nc2ccc(N=Nc3cccc4ccccc34)c3ccccc23)cc1 | 694.96909 | -4.4181 | 228.58 | false | false | true |
BRD-A68593933 | 2.151388 | 2.182202 | 2.166795 | 1.011875 | 0.989961 | 1.000918 | 1.03259 | 1.037159 | 1.034875 | 0.979722 | 0.805322 | 0.892522 | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](O)O[C@@H](CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -1.151388 | -1.182202 | -1.166795 | -0.011875 | 0.010039 | -0.000918 | -0.03259 | -0.037159 | -0.034875 | 0.020278 | 0.194678 | 0.107478 | SCB-27303024 | DBTMGCOVALSLOR-VGLCBDNFSA-N | null | null | OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H]1O | C1CC[C@H](O[C@H]2CCO[C@@H](OC3CCOCC3)C2)OC1 | 504.169035 | -7.573 | 268.68 | false | false | true |
BRD-K02189178 | 1.871066 | 2.832635 | 2.35185 | 0.886975 | 0.932674 | 0.909824 | 1.026789 | 1.026516 | 1.026653 | 0.915507 | 0.8741 | 0.894803 | CC(C)(C)c1ccc(cc1)NC(=O)c1ccc(s1)C(C)(C)C | -0.871066 | -1.832635 | -1.35185 | 0.113025 | 0.067326 | 0.090176 | -0.026789 | -0.026516 | -0.026653 | 0.084493 | 0.1259 | 0.105197 | SCB-49828873 | BIITYWXHBQCCDL-UHFFFAOYSA-N | 5-tert-butyl-n-(4-tert-butylphenyl)thiophene-2-carboxamide | 2,741,521 | CC(C)(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1 | O=C(Nc1ccccc1)c1cccs1 | 315.165685 | 5.5954 | 29.1 | false | false | true |
BRD-K95435023 | 2.289019 | 2.481347 | 2.385183 | 0.0613 | 0.065214 | 0.063257 | 0.036244 | 0.034228 | 0.035236 | 1.015801 | 0.986777 | 1.001289 | Cc1[nH]c(c(c1C(=O)N1CCC[C@@H]1CN1CCCC1)C)/C=C/1\C(=O)Nc2ccc(cc21)S(=O)(=O)Cc1c(cccc1Cl)Cl | -1.289019 | -1.481347 | -1.385183 | 0.9387 | 0.934786 | 0.936743 | 0.963756 | 0.965772 | 0.964764 | -0.015801 | 0.013223 | -0.001289 | SCB-86150822 | OYONTEXKYJZFHA-OAQYLSRUSA-N | 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[oxo-[(2r)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]methyl]-1h-pyrrol-2-yl]methylidene]-1h-indol-2-one | 66,596,670 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1 | O=C1Nc2ccc(S(=O)(=O)Cc3ccccc3)cc2/C1=C/c1cc(C(=O)N2CCC[C@@H]2CN2CCCC2)c[nH]1 | 640.167782 | 6.10534 | 102.58 | false | false | true |
BRD-K69470111 | 2.710399 | 2.197206 | 2.453803 | 0.857338 | 0.9696 | 0.913469 | 0.036815 | 0.038036 | 0.037426 | 0.971043 | 0.5716 | 0.771321 | CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(=O)O)c1cccc(c1)/C=C/c1ccc2ccc(cc2n1)Cl | -1.710399 | -1.197206 | -1.453803 | 0.142662 | 0.0304 | 0.086531 | 0.963185 | 0.961964 | 0.962574 | 0.028957 | 0.4284 | 0.228679 | SCB-10156690 | UCHDWCPVSPXUMX-JGCGQSQUSA-N | cis-montelukast | 60,951 | CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 | C(=C/c1ccc2ccccc2n1)\c1cccc([C@@H](CCc2ccccc2)SCC2CC2)c1 | 585.210443 | 8.948 | 70.42 | false | false | true |
BRD-K64040351 | 2.306525 | 2.779692 | 2.543108 | 0.919227 | 0.910139 | 0.914683 | 0.798188 | 0.83313 | 0.815659 | 0.981742 | 1.045768 | 1.013755 | CN1[C@@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COc2ccc(cc2C1=O)NC(=O)c1ccc(cc1)C(F)(F)F | -1.306525 | -1.779692 | -1.543108 | 0.080773 | 0.089861 | 0.085317 | 0.201812 | 0.16687 | 0.184341 | 0.018258 | -0.045768 | -0.013755 | SCB-68984931 | CCWJWXJNOLFYBD-NLFWHDTNSA-N | n-[(2r,4ar,12ar)-2-[2-(2,3-dihydro-1h-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide | 54,654,291 | CN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]21 | O=C(C[C@H]1CC[C@H]2NC(=O)c3cc(NC(=O)c4ccccc4)ccc3OC[C@@H]2O1)NC1Cc2ccccc2C1 | 607.229406 | 5.012 | 96.97 | false | false | true |
BRD-K29673530 | 3.818871 | 3.576277 | 3.697574 | 0.316228 | 0.364994 | 0.340611 | 0.702665 | 0.725013 | 0.713839 | 0.89489 | 0.923259 | 0.909075 | Cc1cc(c2c3c1c1c(cc(c4c1c1c5c(c(cc(c5c5c(cc(c(c5c31)C2=O)O)O)O)O)C4=O)O)C)O | -2.818871 | -2.576277 | -2.697574 | 0.683772 | 0.635006 | 0.659389 | 0.297335 | 0.274987 | 0.286161 | 0.10511 | 0.076741 | 0.090925 | SCB-50673878 | BTXNYTINYBABQR-UHFFFAOYSA-N | null | null | Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 | O=c1c2cccc3c4cccc5c(=O)c6cccc7c8cccc1c8c(c23)c(c54)c67 | 504.084517 | 5.08104 | 155.52 | false | false | true |
GENTIAN VIOLET | 5.2446 | 4.8286 | 5.0366 | 0.090748 | 0.089088 | 0.089918 | 0.481083 | 0.414539 | 0.447811 | 0.215575 | 0.172934 | 0.194254 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] | -4.2446 | -3.8286 | -4.0366 | 0.909252 | 0.910912 | 0.910082 | 0.518917 | 0.585461 | 0.552189 | 0.784425 | 0.827066 | 0.805746 | SCB-37748663 | ZXJXZNDDNMQXFV-UHFFFAOYSA-M | [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride | 23,424,024 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] | [N+]=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1 | 407.212826 | 1.4636 | 9.49 | false | false | true |
BRD-K81849500 | 6.012567 | 5.829669 | 5.921118 | 0.510188 | 0.181144 | 0.345666 | 0.278565 | 0.548699 | 0.413632 | 0.776945 | 0.863453 | 0.820199 | COC(=O)CCc1c(c/2[nH]c1/C=C/1\N=C(/C=C/3\N=C(/C=C/4\N/C(=C2)[C@]2(C)[C@H](C(=O)OC)C(=CC=C42)C(=O)OC)C(=C3C=C)C)C(=C1CCC(=O)O)C)C | -5.012567 | -4.829669 | -4.921118 | 0.489812 | 0.818856 | 0.654334 | 0.721435 | 0.451301 | 0.586368 | 0.223055 | 0.136547 | 0.179801 | SCB-39187195 | VLGTZPSSBIXGAI-ZSFNYQMMSA-N | null | null | C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC | C1=CCC2C(=C1)c1cc3nc(cc4nc(cc5ccc(cc2[nH]1)[nH]5)C=C4)C=C3 | 718.300264 | 6.60692 | 173.56 | false | false | true |
PROTOPORPHYRIN IX | 12.316 | 7.4534 | 9.8847 | 0.835121 | 0.763983 | 0.799552 | 1.001874 | 0.996769 | 0.999321 | 0.869796 | 0.885407 | 0.877601 | C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C | -11.316 | -6.4534 | -8.8847 | 0.164879 | 0.236017 | 0.200448 | -0.001874 | 0.003231 | 0.000679 | 0.130204 | 0.114593 | 0.122399 | SCB-71617182 | KSFOVUSSGSKXFI-UHFFFAOYSA-N | 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid | 145,722,103 | C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C | C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3 | 562.258006 | 7.50404 | 131.96 | false | false | true |
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