lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(Cc2nc3cc(-c4nn([C@H]5CC[C@H](N6CCOCC6)CC5)c5ncnc(N)c45)ccc3[nH]2)c1
InChIKey: HVRUNCCHZLFGJF-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 522.66, ALogP 4.67, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): CCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)COC2
InChIKey: QNZOLVRTSHQPDP-PQHLKRTFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 535.71, ALogP 4.37, HBA 5, HBD 2, PSA 101.73, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cccc(F)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: NTSUDQFSDDCLAX-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.62, ALogP 4.5, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: NOTSCKFHTQJLMM-HOTGVXAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.45, ALogP 2.38, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(Cl)cc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: DQSMUUSDDPDZSM-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.08, ALogP 5.01, HBA 8, HBD 2, PSA 110.77, QED 0.32
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BLQYPJAWNZQHRK-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.49, ALogP 3.17, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)COC2
InChIKey: SMFYOGSQKYIJQH-BVRKHOPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 549.74, ALogP 4.76, HBA 5, HBD 2, PSA 101.73, QED 0.49
Compound (SMILES): Cc1ccc(Cc2nc3cc(-c4nn([C@H]5CC[C@H](N6CCOCC6)CC5)c5ncnc(N)c45)ccc3[nH]2)cc1
InChIKey: ZAVYATZDVJVQPT-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.66, ALogP 4.67, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: LJPQZPJJLKMWAU-HKUYNNGSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.48, ALogP 3.31, HBA 5, HBD 2, PSA 99.06, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(F)cc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: CECVIJFPGCUJCP-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.62, ALogP 4.5, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccc(F)cc1)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
InChIKey: BFIFXMKQLBXWTB-BVRKHOPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.73, ALogP 4.9, HBA 5, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: SQIHYRIDUCIHLT-HKUYNNGSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4c(F)cccc4F)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: WRFKRHQUTTXHBO-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 544.61, ALogP 4.64, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](C)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
InChIKey: VRIHLHHQRFZTNO-AFMDSPMNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.67, ALogP 3.4, HBA 5, HBD 2, PSA 101.73, QED 0.69
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2c(F)cccc2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: QTUJLNUNFRGPFA-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4c(F)cccc4Cl)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: NEJOBLPHDNAFCP-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 561.07, ALogP 5.15, HBA 8, HBD 2, PSA 110.77, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cc(F)cc(F)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: GFADMHPWADYGAH-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 544.61, ALogP 4.64, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](CC)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
InChIKey: XRUBSVZLJLTWKT-RPLLCQBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.69, ALogP 3.79, HBA 5, HBD 2, PSA 101.73, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cccc(F)c4F)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: FRECGFHCDUXATN-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 544.61, ALogP 4.64, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2-c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VUPCWWCOABEJQL-DQEYMECFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 559.59, ALogP 4.84, HBA 5, HBD 2, PSA 99.06, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(F)c(F)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: WTNRWZKHKDOGPC-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 544.61, ALogP 4.64, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](C(C)C)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
InChIKey: UPXDUTLYCFWYPJ-IXCJQBJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 515.72, ALogP 4.04, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4c(Cl)cccc4Cl)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: LIAHZGBRLZUXFH-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 577.52, ALogP 5.67, HBA 8, HBD 2, PSA 110.77, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(Cl)c(Cl)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: LBJFIEVNXPTTDO-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 577.52, ALogP 5.67, HBA 8, HBD 2, PSA 110.77, QED 0.28
Compound (SMILES): CC(C)(c1ccc(F)cc1)S(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: JKVDIAKIGVRXLZ-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 529.53, ALogP 4.05, HBA 5, HBD 2, PSA 99.06, QED 0.48
Compound (SMILES): C#C[C@H]1CCc2cccc(c2)C[C@@](C)(N)COCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1
InChIKey: ULOPSJPFKIUFAG-RPLLCQBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.66, ALogP 3.02, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cccc(Cl)c4Cl)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: YHFHYEDRUYCUQX-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 577.52, ALogP 5.67, HBA 8, HBD 2, PSA 110.77, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: FNIODIAGYLWZRY-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.66, ALogP 4.42, HBA 9, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccsc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: AJYKKQGFOFSZLL-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.66, ALogP 4.42, HBA 9, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](C1CC1)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
InChIKey: NAGDIXUWOKLFEY-IXCJQBJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 513.7, ALogP 3.79, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: XAHPKDQGKQJQGR-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 487.45, ALogP 3.17, HBA 5, HBD 2, PSA 99.06, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccccn4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: KALBSUQXUTZBAT-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 509.62, ALogP 3.75, HBA 9, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: GLDNCRGNTMYXND-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(=O)(=O)CC(F)(F)F
InChIKey: LMGBDTMNESEYMB-GGXMVOPNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 603.66, ALogP 4.44, HBA 6, HBD 2, PSA 118.8, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc5ccccc5c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: HKJBPQRDHDEVGI-DIVCQZSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 1309 nM (pChEMBL 5.880000114440918)
Descriptors: MW 558.69, ALogP 5.51, HBA 8, HBD 2, PSA 110.77, QED 0.29
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nccs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: RYZCDHLOJRGBKD-KBPBESRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.49, ALogP 2.35, HBA 7, HBD 2, PSA 111.95, QED 0.63
Compound (SMILES): Cc1nc(Cc2nc3cc(-c4nn([C@H]5CC[C@H](N6CCOCC6)CC5)c5ncnc(N)c45)ccc3[nH]2)cs1
InChIKey: STAAEKNKOMTDTG-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 529.67, ALogP 4.12, HBA 10, HBD 2, PSA 123.66, QED 0.35
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(=O)(=O)C(F)(F)F
InChIKey: XANFTRXAGZCIAS-LEAFIULHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 589.64, ALogP 4.39, HBA 6, HBD 2, PSA 118.8, QED 0.44
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nc3ccccc3s2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: JRUMBBNIAMXSAG-WMZOPIPTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 508.55, ALogP 3.5, HBA 7, HBD 2, PSA 111.95, QED 0.48
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 520.36, ALogP 4.2, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: HRRZJMMKIKNUDN-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 538.35, ALogP 4.34, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2
InChIKey: WQNMGAYGXFKICR-POURPWNDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.71, ALogP 3.35, HBA 6, HBD 2, PSA 122.04, QED 0.47
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(Br)cc(c2)COC1=O
InChIKey: BJQQKXLXTMVJHC-SHQCIBLASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 507.43, ALogP 4.87, HBA 4, HBD 2, PSA 81.42, QED 0.46
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ncco3)c2)COC1=O
InChIKey: XENPPYOLQQQIFY-PDDLMNHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.58, ALogP 4.76, HBA 6, HBD 2, PSA 107.45, QED 0.39
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
InChIKey: LTHZWJXJHAGGMX-QIKUIUABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 529.64, ALogP 5.65, HBA 5, HBD 2, PSA 105.21, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HXWLKAXCQLXHML-WGOZWDAUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate release from glucose-1-phosphate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): C[C@@]1(N)Cc2cc(F)cc(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
InChIKey: NCLDYOVAVJUCRI-QIKUIUABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.62, ALogP 5.92, HBA 5, HBD 2, PSA 105.21, QED 0.29
Compound (SMILES): C[C@@]1(N)Cc2ccc(F)c(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
InChIKey: IJTWWZYQXGLRRX-QIKUIUABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 565.62, ALogP 5.92, HBA 5, HBD 2, PSA 105.21, QED 0.29
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2F)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
InChIKey: FSUITZHTFWCAJP-KAODMTDESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 565.62, ALogP 5.92, HBA 5, HBD 2, PSA 105.21, QED 0.29
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3cccc(F)c3C#N)c2)COC1=O
InChIKey: HBFIKLBNICKYKN-QIKUIUABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 565.62, ALogP 5.92, HBA 5, HBD 2, PSA 105.21, QED 0.29
Compound (SMILES): C[C@@]1(N)Cc2ccc(F)c(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3cccc(F)c3C#N)c2)COC1=O
InChIKey: BXHPSYQIHJUXBU-QIKUIUABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 583.61, ALogP 6.06, HBA 5, HBD 2, PSA 105.21, QED 0.28
Compound (SMILES): Cc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: KYLXOJOIXAIVQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 376.42, ALogP 5.02, HBA 4, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: HPGCVHHKMXXSAL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 392.42, ALogP 4.21, HBA 5, HBD 3, PSA 103.37, QED 0.42
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: QKVCYCAAFKGTNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 406.45, ALogP 4.86, HBA 5, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): CC(C)OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: SZVKQFOSCWNKPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 5.64, HBA 5, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cnc6ccccc6c5)cc34)nc12
InChIKey: UZNNPFJNMZEOIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.45, ALogP 4.86, HBA 5, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cccnc5)cc34)nc12
InChIKey: QSDYIYAFRFRSKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5ccncc5)cc34)nc12
InChIKey: VCQAGQAPRXRROI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncnc5)cc34)nc12
InChIKey: BIQVQJNGLKCTKT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.38, ALogP 3.1, HBA 6, HBD 2, PSA 105.26, QED 0.51
Compound (SMILES): CC(C)NCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: NTRCIHPFGKPYRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.52, ALogP 5.21, HBA 5, HBD 3, PSA 95.17, QED 0.35
Compound (SMILES): CCN(CC)Cc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: HAIHTRCFSLFERU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 447.55, ALogP 5.56, HBA 5, HBD 2, PSA 86.38, QED 0.35
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4n[nH]c5ncc(-c6cncc7ccccc67)cc45)nc3c2)CC1
InChIKey: AHZUHDSHQGQZRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.55, ALogP 4.47, HBA 6, HBD 2, PSA 89.62, QED 0.41
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nc(-c5nc6cc(N7CCOCC7)ccc6[nH]5)c4c3)cncc2c1
InChIKey: UQABTPYYEALKPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 447.5, ALogP 4.55, HBA 6, HBD 2, PSA 95.61, QED 0.41
Compound (SMILES): COC(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: XIWOLOQEUBVCHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.43, ALogP 4.5, HBA 6, HBD 2, PSA 109.44, QED 0.41
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: JGSTUMYDBLTVRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 406.41, ALogP 4.41, HBA 5, HBD 3, PSA 120.44, QED 0.4
Compound (SMILES): CC(C)NC(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: ISABFXAQXIFBSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 447.5, ALogP 4.85, HBA 5, HBD 3, PSA 112.24, QED 0.36
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 1 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A953
Assay: Inhibitory activity against FabB from Escherichia coli ANSI
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: WALDVLHIHTVOPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.53, ALogP 5.2, HBA 5, HBD 2, PSA 103.45, QED 0.37
Compound (SMILES): COCc1cccc2[nH]c(-c3nn(C)c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: QOPPMJHDHWOCMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.48, ALogP 4.87, HBA 6, HBD 1, PSA 81.51, QED 0.44
Compound (SMILES): C=C/C(C)=C/[C@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-MLRMMBSGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIKey: WLIGHAXZSXWZCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.46, ALogP 3.43, HBA 6, HBD 3, PSA 104.4, QED 0.4
Compound (SMILES): CCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIKey: ITLMSAKDJJHLOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 427.51, ALogP 4.21, HBA 6, HBD 3, PSA 104.4, QED 0.32
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1
InChIKey: VBYCLUNCQJLFHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.58, ALogP 3.42, HBA 7, HBD 3, PSA 101.65, QED 0.35
Compound (SMILES): C=C/C(C)=C/[C@]1(C)SC(=O)C=C1O
InChIKey: KTIHHBYQAPHEJW-FGEFZZPRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human HepG2 cells
Measurement: IC50 = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 196.27, ALogP 2.59, HBA 3, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1
InChIKey: DPAOHEUWPLGQDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.41, ALogP 3.95, HBA 5, HBD 3, PSA 95.17, QED 0.41
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)ccc5[nH]4)c3c2)c1
InChIKey: URLYPAWCHVXIAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.42, ALogP 3.81, HBA 5, HBD 3, PSA 95.17, QED 0.43
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC(F)(F)F)ccc5[nH]4)c3c2)c1
InChIKey: AJJOCYLKITUOSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.4, ALogP 4.18, HBA 6, HBD 3, PSA 104.4, QED 0.38
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1
InChIKey: WNOFAMMMUOEJEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.46, ALogP 3.68, HBA 6, HBD 3, PSA 104.4, QED 0.4
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc(CN(C)C)c5)cc34)nc12
InChIKey: CQLOGIXSWIMBBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.49, ALogP 3.77, HBA 6, HBD 2, PSA 95.61, QED 0.44
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1C
InChIKey: CPKRSUOVRJCBQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.51, ALogP 4.13, HBA 6, HBD 3, PSA 104.4, QED 0.36
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(CC)(CC)c2ccc(N(C)C(C)=O)cc2)cc1
InChIKey: LXDDSYMRUVKTOC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human 5-alpha reductase 1 expressed in LNCap cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.56, ALogP 5.62, HBA 3, HBD 0, PSA 49.85, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(C)co2)c2ccc(C(F)(F)F)nc12
InChIKey: YGXILISHVFSFSX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.26, ALogP 4.23, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CCCN(CCC)C(=O)Oc1ccc(C(CC)(CC)c2ccc(N(C)C(C)=O)cc2)cc1
InChIKey: PCCOXGZRVFCEIU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human 5-alpha reductase 1 expressed in LNCap cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.61, ALogP 6.4, HBA 3, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): CCc1coc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)n1
InChIKey: KDDCANAQNCFYMI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.29, ALogP 4.48, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CCC(CC)(c1ccc(OC(=O)N(C(C)C)C(C)C)cc1)c1ccc(N(C)C(C)=O)cc1
InChIKey: CJTPLYUHOOXKDM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human 5-alpha reductase 1 expressed in LNCap cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.61, ALogP 6.39, HBA 3, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(CCl)c(C)o2)c2ccc(C(F)(F)F)nc12
InChIKey: AJKZDULCTIIISF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 356.73, ALogP 4.96, HBA 4, HBD 0, PSA 48.15, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(CO)c(C)o2)c2ccc(C(F)(F)F)nc12
InChIKey: DMZIFAZKTXWHGD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 338.29, ALogP 3.72, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): CCC(CC)(c1ccc(OC(=O)N2CCCCC2)cc1)c1ccc(N(C)C(C)=O)cc1
InChIKey: FBWHSQRGYGGZST-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human 5-alpha reductase 1 expressed in LNCap cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 422.57, ALogP 5.76, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(C(=O)O)c(C)o2)c2ccc(C(F)(F)F)nc12
InChIKey: IPKKNTVCYTZNIH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.27, ALogP 3.92, HBA 5, HBD 1, PSA 85.45, QED 0.77
Compound (SMILES): CCC(CC)(c1ccc(OC(=O)N2CCCCCC2)cc1)c1ccc(N(C)C(C)=O)cc1
InChIKey: QJWUDJSBTFQNDT-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human 5-alpha reductase 1 expressed in LNCap cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.6, ALogP 6.15, HBA 3, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(C=O)c(C)o2)c2ccc(C(F)(F)F)nc12
InChIKey: IMKSKHIWCRHHID-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 336.27, ALogP 4.04, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(CN)c(C)o2)c2ccc(C(F)(F)F)nc12
InChIKey: USDLDQFGJULIGM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.3, ALogP 3.68, HBA 5, HBD 1, PSA 74.17, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(C(N)=O)c(C)o2)c2ccc(C(F)(F)F)nc12
InChIKey: KMRDQGIPJIIMTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 351.28, ALogP 3.32, HBA 5, HBD 1, PSA 91.24, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(C(=O)O)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: IHMWNEDJZVJGDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.28, ALogP 3.07, HBA 6, HBD 2, PSA 111.47, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(C(N)=O)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: PFPMXCLRSRHPJO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.3, ALogP 2.47, HBA 6, HBD 2, PSA 117.26, QED 0.73
Compound (SMILES): CCC(CC)(c1ccc(OC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(C)C(C)=O)cc1
InChIKey: OVYKPXXPNKGZBS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human 5-alpha reductase 1 expressed in LNCap cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 534.7, ALogP 7.98, HBA 3, HBD 0, PSA 49.85, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(CN)c(C(N)=O)o2)c2ccc(C(F)(F)F)nc12
InChIKey: NWFJMJULGQFFFR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.3, ALogP 2.47, HBA 6, HBD 2, PSA 117.26, QED 0.73
Compound (SMILES): CNCc1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(N)=O
InChIKey: AMGCHWPBHACDMX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.33, ALogP 2.74, HBA 6, HBD 2, PSA 103.27, QED 0.71
Compound (SMILES): CNC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIKey: HYMSRFJJDZEUKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.33, ALogP 2.74, HBA 6, HBD 2, PSA 103.27, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIKey: BWARQICCYBIGRG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.41, ALogP 3.86, HBA 6, HBD 1, PSA 94.48, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BSWFDRUZSBGYPN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.36, ALogP 3.22, HBA 6, HBD 1, PSA 94.48, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCCC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: GDIRJTNQDBKWFH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.39, ALogP 3.61, HBA 6, HBD 1, PSA 94.48, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCCCC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: VFEVCNQWKFVUES-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 434.42, ALogP 4, HBA 6, HBD 1, PSA 94.48, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BJMBBXFCGSCMCV-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.52, ALogP 4.12, HBA 8, HBD 2, PSA 132.81, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: PYQKWFDIHMQDQJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 535.52, ALogP 4.07, HBA 8, HBD 1, PSA 124.02, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: MZLGPWMELUQSRS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.52, ALogP 4.5, HBA 7, HBD 2, PSA 114.71, QED 0.39
Compound (SMILES): CO/N=C(\c1ccccn1)C1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1
InChIKey: LKJQBYPVUKVMQU-GMEAVFFOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 568.56, ALogP 4.67, HBA 9, HBD 1, PSA 128.96, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: SOMBFHHGZYERAW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 580.57, ALogP 3.94, HBA 8, HBD 2, PSA 126.82, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(c4ncccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: WYICFGQGWWSBFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.48, ALogP 3.13, HBA 9, HBD 1, PSA 123.5, QED 0.43
Compound (SMILES): COc1cc(OC)nc(N2CCN(C(=O)c3nc(-c4ccc(OC)c5nc(C(F)(F)F)ccc45)oc3CN)CC2)n1
InChIKey: JQWUZRQDRJVXDJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 573.53, ALogP 3.15, HBA 11, HBD 1, PSA 141.96, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: YEYTXNAIKZAMCI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 542.54, ALogP 1.94, HBA 8, HBD 1, PSA 135.1, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4cc(C)[nH]n4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: KDJMRVWHETZTTP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 543.51, ALogP 3.01, HBA 8, HBD 2, PSA 143.47, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BGCHWNIVGPABJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.5, ALogP 3.37, HBA 8, HBD 1, PSA 127.68, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(C(F)(F)F)nc12
InChIKey: RUOGJYKOQBFJIG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.19, ALogP 4.45, HBA 4, HBD 1, PSA 78.16, QED 0.49
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1c[nH]c2ccccc12
InChIKey: LMNYZFUEOJRQSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 258.28, ALogP 1.21, HBA 3, HBD 1, PSA 62.4, QED 0.65
Compound (SMILES): C=C[C@]12CC[C@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: ZHJRJDWXSJEGFJ-BPSSIEEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=C[C@]12CC[C@@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: ZHJRJDWXSJEGFJ-YUDLKVPISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SEBANXBXZIIACF-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Mus musculus
UniProt: P10605
Assay: Inhibition of mouse recombinant cathepsin B
Measurement: IC50 = 4013 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): C=C[C@]12CCC(C)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: PPGVWCDLIZEUNC-PXQJOHHUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 298.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C[C@]12CCC(CC)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: UMDUZORANDTFHQ-WLNPFYQQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.5, ALogP 5.42, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C[C@]12CCC(c3ccccc3)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: NUZBYJNMAHLREU-FRSCJGFNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.54, ALogP 6.17, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C=C[C@]12CCC(Cl)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: OLLJVVNZNODEDE-RABCQHRBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.89, ALogP 5.21, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): C=C[C@]12CCC(C)=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: NTNDJRSCZSSPDU-WLNPFYQQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 312.5, ALogP 5.42, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(C)CC[C@]4(C=C)[C@H]3CC[C@@]21C
InChIKey: CBKGGDSLJHUJSV-LLINQDLYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 322.49, ALogP 5.04, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-BPSSIEEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-CPDXTSBQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C=C[C@]12CCC(=C)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: AIAPWABHNBRBRB-PXQJOHHUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: XBIDKWMHMCYHQY-RABCQHRBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: LLIQXGDINDAREL-RABCQHRBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccncc4)CC3)CN(C)[C@@H]1C2
InChIKey: DKHKTKQQUHFLPD-TXTKFYIRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from rat sst1 receptor from rat brain cortex membrane
Measurement: Kd = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 420.56, ALogP 2.47, HBA 5, HBD 0, PSA 48.91, QED 0.76