lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: ZWVSPRDKHNVQBX-ZGIBFIJWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 654.78, ALogP 2.15, HBA 8, HBD 5, PSA 162.93, QED 0.14
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YNOSWBMPGXOPJZ-OJDZSJEKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 660.78, ALogP 3.61, HBA 8, HBD 4, PSA 146.72, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: SACCVMQJINSDGD-OJDZSJEKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 660.78, ALogP 3.61, HBA 8, HBD 4, PSA 146.72, QED 0.16
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: JTOXWENSYBWYDL-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.57, ALogP 3.46, HBA 4, HBD 1, PSA 82.43, QED 0.66
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: OBMFUEMGYUSRPX-DHIUTWEWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 441.57, ALogP 3.05, HBA 5, HBD 1, PSA 91.66, QED 0.6
Compound (SMILES): N#C[C@H](COCc1ccc(Cl)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: RLCMZZFDSWBVOS-FYYLOGMGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 476.02, ALogP 3.7, HBA 5, HBD 1, PSA 91.66, QED 0.56
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: NLHSUOFVYXIUGC-ORXWAGORSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 404.39, ALogP -1.98, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): CNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PBPQOBBHDIVSFT-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 453.46, ALogP 0.34, HBA 12, HBD 4, PSA 152.6, QED 0.32
Compound (SMILES): CCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RWRIXGUSCOWTAI-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 467.49, ALogP 0.73, HBA 12, HBD 4, PSA 152.6, QED 0.31
Compound (SMILES): CNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QNEMXBBBHJLADK-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): CCNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CSZTXEWLZCFIMW-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.45, ALogP 0.12, HBA 12, HBD 4, PSA 156.26, QED 0.33
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QOUQHQPJIVDJRV-AJKMGBEJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.46, ALogP -0.65, HBA 14, HBD 4, PSA 178.9, QED 0.32
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LCYKPFSTUQZFII-GBUDDTMKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.45, ALogP -1.47, HBA 13, HBD 5, PSA 181.7, QED 0.29
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: DAAJKUPTRGODPS-FSVZYJJUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 474.48, ALogP -1.08, HBA 13, HBD 5, PSA 181.7, QED 0.28
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ZRLPTCCUBMDYAF-DBKKVMMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 488.51, ALogP -0.69, HBA 13, HBD 5, PSA 181.7, QED 0.27
Compound (SMILES): O=C(O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: RNCQMPBQKBPUPQ-ZGOQAQPGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 447.41, ALogP -1.13, HBA 13, HBD 5, PSA 189.9, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HUBYSDJAVMTPID-BNCYDMKUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 536.55, ALogP 0.1, HBA 13, HBD 5, PSA 181.7, QED 0.21
Compound (SMILES): N#CC1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC1
InChIKey: XJGCEKHVIXQBTE-MRXNPFEDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.46, ALogP 1.99, HBA 4, HBD 1, PSA 82.43, QED 0.8
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PLHMVORQBRPVOS-BNCYDMKUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 554.54, ALogP 0.24, HBA 13, HBD 5, PSA 181.7, QED 0.2
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: OHRYHPLEBPUQQU-BNCYDMKUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.99, ALogP 0.76, HBA 13, HBD 5, PSA 181.7, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)c2cnn(-c3nc(N[C@H]4CCCO4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: NZSNQQHXVRYBPM-QVCZLDJNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 608.61, ALogP 0.28, HBA 15, HBD 5, PSA 208, QED 0.15
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cnn(-c3nc(N[C@H]4CCCO4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: FTIBWMISNBSPGI-BNCYDMKUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 580.56, ALogP -0.2, HBA 14, HBD 6, PSA 219, QED 0.15
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: XNMZVFLCYIWGKD-QEPJRFBGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.48, ALogP -0.66, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JXSHOKDGHBUWCG-KHTYJDQRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.51, ALogP -0.27, HBA 12, HBD 5, PSA 172.47, QED 0.31
Compound (SMILES): CN1CCC(C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC1
InChIKey: XXUDZJPOISUMDL-LJQANCHMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 177 nM (pChEMBL 6.75)
Descriptors: MW 404.56, ALogP 1.93, HBA 5, HBD 1, PSA 85.67, QED 0.73
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: KQNIKZQXSHVQCH-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 445.44, ALogP -0.32, HBA 12, HBD 5, PSA 180.67, QED 0.34
Compound (SMILES): NC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: UFDQVJFJDZEQQW-XWXWGSFUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.45, ALogP -0.92, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JLJZTCJMQJJETK-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 473.49, ALogP 0.15, HBA 13, HBD 4, PSA 169.67, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: GCCHNJBHBGZOBQ-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 401.43, ALogP -0.02, HBA 11, HBD 4, PSA 143.37, QED 0.46
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: FVGBWQOWJZDNIS-VIUNQPMXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.53, ALogP 0.54, HBA 13, HBD 4, PSA 169.67, QED 0.33
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QYRXVODTTSPTCR-KLBMMEQYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.47, ALogP 0.07, HBA 12, HBD 5, PSA 180.67, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC45CCC(CC4)C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: WIEQHMVCAWHWJC-HRXWTSITSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 427.47, ALogP 0.37, HBA 11, HBD 4, PSA 143.37, QED 0.45
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: AFCSGZQBWPLSJY-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.52, ALogP 0.54, HBA 13, HBD 4, PSA 169.67, QED 0.34
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PCYVLFCVZVITGZ-KHTYJDQRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.51, ALogP -0.27, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): N#CC1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(Cc2ccccc2)CC1
InChIKey: NDVPXTVOHSJTOO-RUZDIDTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.65, ALogP 3.5, HBA 5, HBD 1, PSA 85.67, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(-n3cc(CO)cn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: FFXMREHKIUCCAM-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.46, ALogP 0.17, HBA 12, HBD 5, PSA 163.6, QED 0.27
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccc(C(F)(F)F)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HOXSBAHBHXSZAI-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.43, ALogP 0.88, HBA 12, HBD 5, PSA 163.6, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccccn3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: VHBCKPOOXBXORR-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.42, ALogP -0.75, HBA 13, HBD 5, PSA 176.49, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccncc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PIOQPIHAFHAILU-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.42, ALogP -0.75, HBA 13, HBD 5, PSA 176.49, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: SRIBBZYPMCZTHH-CIVUBGFFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.48, ALogP 0.41, HBA 13, HBD 5, PSA 176.49, QED 0.22
Compound (SMILES): OCc1cnn(-c2nc(Nc3cnccn3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QUYKWNNCIUPGEA-IWCJZZDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.41, ALogP -1.35, HBA 14, HBD 5, PSA 189.38, QED 0.24
Compound (SMILES): OCc1cnn(-c2nc(Nc3ncc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JTJKCSSYQFNNON-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 491.47, ALogP -0.2, HBA 14, HBD 5, PSA 189.38, QED 0.21
Compound (SMILES): O=C(O)c1ccnc(Nc2nc(-n3cc(CO)cn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: CUROGMTXGMQNAS-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 484.43, ALogP -1.05, HBA 14, HBD 6, PSA 213.79, QED 0.18
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccncc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: VPMKGKFXDBVXCS-KHTYJDQRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 481.47, ALogP -0.49, HBA 13, HBD 5, PSA 185.36, QED 0.23
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccc(C)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LYQNYMHCYLJLJU-UVLLPENVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 494.51, ALogP 0.43, HBA 12, HBD 5, PSA 172.47, QED 0.24
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JHKPUCDPSAIDJZ-UFRIGAJXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 531.53, ALogP 0.66, HBA 13, HBD 5, PSA 185.36, QED 0.2
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCNC1
InChIKey: XVGOIXYOFINVIC-XLIONFOSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 376.5, ALogP 1.19, HBA 5, HBD 2, PSA 94.46, QED 0.73
Compound (SMILES): CN1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1
InChIKey: ZRCNYJPCFWTRFC-NQIIRXRSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 390.53, ALogP 1.54, HBA 5, HBD 1, PSA 85.67, QED 0.74
Compound (SMILES): CC(C)N1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1
InChIKey: POTCGHFTBOYRPE-OFNKIYASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.58, ALogP 2.31, HBA 5, HBD 1, PSA 85.67, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1
InChIKey: GXRFUGPTAKJZGL-QPPBQGQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.61, ALogP 2.56, HBA 5, HBD 1, PSA 85.67, QED 0.64
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CC2CC2)C1
InChIKey: BPQMLXHICRTFEQ-QPPBQGQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.59, ALogP 2.32, HBA 5, HBD 1, PSA 85.67, QED 0.64
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCCC2)C1
InChIKey: AWUXTDJRFYRVQW-GJZUVCINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 458.65, ALogP 3.24, HBA 5, HBD 1, PSA 85.67, QED 0.63
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CC2CCCCC2)C1
InChIKey: MJTTZIIDZSNHRQ-SHQCIBLASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 472.67, ALogP 3.49, HBA 5, HBD 1, PSA 85.67, QED 0.58
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCCCC2)C1
InChIKey: SVRCNGZUPGNNIG-KCWPFWIISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.67, ALogP 3.63, HBA 5, HBD 1, PSA 85.67, QED 0.57
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(Cc2ccccc2)C1
InChIKey: HXJDUXHBBDAQJP-SHQCIBLASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 466.63, ALogP 3.11, HBA 5, HBD 1, PSA 85.67, QED 0.64
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CCc2ccccc2)C1
InChIKey: HWHPDVBHRDRARO-NAKRPHOHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.65, ALogP 3.15, HBA 5, HBD 1, PSA 85.67, QED 0.59
Compound (SMILES): CC1(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CCN(C3CCCCC3)C2)CCCCC1
InChIKey: YVGDISOWOSIWAZ-CUNXSJBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 472.67, ALogP 3.63, HBA 5, HBD 1, PSA 85.67, QED 0.61
Compound (SMILES): CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CCN(C3CCCCC3)C2)CC1
InChIKey: OIKYVJJCWDKIHH-JKWBAYBHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 472.67, ALogP 3.48, HBA 5, HBD 1, PSA 85.67, QED 0.61
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCc3ccccc3C2)CCN(C2CCCCC2)C1
InChIKey: SCTKCQXREWZYPK-VGGLUCORSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 506.69, ALogP 3.46, HBA 5, HBD 1, PSA 85.67, QED 0.61
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCC2)CCN(C2CCCCC2)C1
InChIKey: GEDVFTFVEUZPMM-BWKNWUBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.62, ALogP 2.85, HBA 5, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2Cc3ccccc3C2)CCN(C2CCCCC2)C1
InChIKey: UIJMNNMGHYJPDW-IRPSRAIASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Kd = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.66, ALogP 3.07, HBA 5, HBD 1, PSA 85.67, QED 0.63
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIKey: GDQQUDANFRCFMF-FQEVSTJZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of MDC-induced chemotaxis in L1.2 cells expressing CCR4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.43, ALogP 3.73, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): CCN(CC)C(C)CCCNc1nccc(NCc2ccc(Cl)cc2Cl)n1.N
InChIKey: KFRLFSINCZBZEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of MDC-induced chemotaxis in L1.2 cells expressing CCR4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.39, ALogP 5.32, HBA 5, HBD 2, PSA 53.08, QED 0.49
Compound (SMILES): O=C(O)[C@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-SDHUESAHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Binding affinity to human integrin alpha-4-beta-7 in Jurkat cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3F)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: GZDMTIVTUMOKOV-TUNFDJIRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.64, ALogP 5.56, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3Cl)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: RDPCMUPFQBNYHG-TUNFDJIRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 528.09, ALogP 6.08, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3Br)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: KJNIFDGJGBMXTN-TUNFDJIRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 572.54, ALogP 6.19, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cc1ccccc1C#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ZFBYORDYEFKJHK-VAPLLCTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 113.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 507.67, ALogP 5.73, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3C(F)(F)F)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: GGMBHYJNLWEKTL-XEWBGBLESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 561.64, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: QSLOOQBYTWFYSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.56, ALogP 4.53, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: HVNNDZMWORMJPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.53, ALogP 3.37, HBA 5, HBD 0, PSA 34.17, QED 0.67
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)CC4)ccc32)cc1
InChIKey: BSDHAHZVUCTDKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 430.54, ALogP 4.77, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1
InChIKey: DGCHOADTPWCGNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 430.54, ALogP 4.77, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(O)CC4)ccc32)cc1
InChIKey: CPILYYRWNUVSHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 410.56, ALogP 3.5, HBA 5, HBD 1, PSA 45.17, QED 0.71
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(CO)CC4)ccc32)cc1
InChIKey: OHIPOORSUHEFRE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 424.59, ALogP 3.75, HBA 5, HBD 1, PSA 45.17, QED 0.65
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C#N)CC4)ccc32)cc1
InChIKey: DTYOTXLNOUBXKR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 419.57, ALogP 4.28, HBA 5, HBD 0, PSA 48.73, QED 0.63
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C(F)(F)F)CC4)ccc32)cc1
InChIKey: STQJDUUWFXFIQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.56, ALogP 5.32, HBA 4, HBD 0, PSA 24.94, QED 0.52
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1
InChIKey: OCIADEXDJJEVOY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.23, ALogP 1.9, HBA 4, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1cccc(O)c1
InChIKey: NJZLXWGGEPGTLA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 255.23, ALogP 1.9, HBA 4, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1
InChIKey: JXLGDCHDFPYUFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.6, ALogP 2.77, HBA 6, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(O)cc1
InChIKey: PHHOJUGXERSDJH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 2.19, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1
InChIKey: ZOQAPWIJYCXCQM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 366.51, ALogP 3.75, HBA 4, HBD 0, PSA 24.94, QED 0.7
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CC(F)(F)C4)ccc32)cc1
InChIKey: AUMQJULFKZREJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 402.49, ALogP 3.99, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(O)cc3C2=O)cc1
InChIKey: WNVIRFIGWFPBOS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 269.26, ALogP 2.2, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)C4)ccc32)cc1
InChIKey: PMTYUERLXGUADP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 416.51, ALogP 4.38, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CCNCCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
InChIKey: RBJDHCDYYMNJHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.49, ALogP 3.65, HBA 4, HBD 1, PSA 33.73, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c(OC)c1
InChIKey: LRNVIATYUKYGQQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.28, ALogP 2.21, HBA 5, HBD 1, PSA 76.07, QED 0.88
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
InChIKey: XVGGLWKPTSTHJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.55, ALogP 4.38, HBA 4, HBD 0, PSA 24.94, QED 0.6
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1cc(O)cc(O)c1
InChIKey: ZOZNYEWSEXTROW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.23, ALogP 1.6, HBA 5, HBD 3, PSA 98.07, QED 0.68
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1[C@H]1CC[C@H](O)CC1
InChIKey: NUHWNOIPDDMNMR-KYZUINATSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.28, ALogP 1.29, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCNC4CC4)ccc32)cc1
InChIKey: CWKGVKHDADMKBI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 366.51, ALogP 3.79, HBA 4, HBD 1, PSA 33.73, QED 0.72
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1cccc2c(O)cccc12
InChIKey: MNDVGMQESBSTIH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.29, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN(C4CC4)C4CC4)ccc32)cc1
InChIKey: QTAUJHKCILRJMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 406.57, ALogP 4.67, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)c2ccccc12
InChIKey: JLDZTKAOOLXEIR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 305.29, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): CCN1CCN(CCCOc2ccc3c(c2)CN(C)CC3c2ccc(OC)cc2)CC1
InChIKey: CCXHRSBOCZSERO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.6, ALogP 3.68, HBA 5, HBD 0, PSA 28.18, QED 0.6
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)C)CC4)ccc32)cc1
InChIKey: SSRXSLUJFGLVJI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 437.63, ALogP 4.07, HBA 5, HBD 0, PSA 28.18, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c([N+](=O)[O-])c1
InChIKey: NQXDZZLJSNDLBJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 1, PSA 109.98, QED 0.53
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccc(F)c3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: BFTAKCPEXZAIHH-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 511.64, ALogP 5.56, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1
InChIKey: UESRDXOTUAFPQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.61, ALogP 3.82, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1[N+](=O)[O-]
InChIKey: MMSSTKJVONRGPX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 300.23, ALogP 1.81, HBA 6, HBD 2, PSA 120.98, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1
InChIKey: JVDZRGDMEHJMLV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 487.64, ALogP 4.57, HBA 6, HBD 1, PSA 48.41, QED 0.47
Compound (SMILES): Cc1cc(O)ccc1N1C(=O)c2ccc(O)cc2C1=O
InChIKey: FURJOGJMQIOPCI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.26, ALogP 2.21, HBA 4, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1
InChIKey: LTHPEUUEWQVVRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.66, ALogP 4.74, HBA 6, HBD 0, PSA 51.97, QED 0.42
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1F
InChIKey: XKWJJULMHVTYOH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 273.22, ALogP 2.04, HBA 4, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccc(Cl)c3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: PUDQYVKZUUIVDC-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 528.09, ALogP 6.08, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): COc1cc(Br)c2c(c1)C(=O)N(c1ccc(O)cc1)C2=O
InChIKey: IJDVICQUYYRRRZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.15, ALogP 2.96, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5nccs5)CC4)ccc32)cc1
InChIKey: WURDXGJSSCNLKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 478.66, ALogP 4.32, HBA 7, HBD 0, PSA 41.07, QED 0.45
Compound (SMILES): O=C1c2cc(O)cc(Br)c2C(=O)N1c1ccc(O)cc1
InChIKey: HGXMNNAYYLSBJO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human LBD of ERbeta
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 334.12, ALogP 2.66, HBA 4, HBD 2, PSA 77.84, QED 0.79
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccncc5)CC4)ccc32)cc1
InChIKey: NLMXEWVGDSQUMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.63, ALogP 4.26, HBA 6, HBD 0, PSA 41.07, QED 0.46
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)ccc32)cc1
InChIKey: WLVVWVWAWIFTAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 539.64, ALogP 5.88, HBA 5, HBD 0, PSA 28.18, QED 0.33
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1
InChIKey: DTDLOHYXZTWBHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 437.58, ALogP 3.21, HBA 5, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): Cc1cccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)c1
InChIKey: XMFQDXHQWXGEHP-VAPLLCTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 507.67, ALogP 5.73, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1
InChIKey: IHQGRRRYHOHPFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.64, ALogP 3.84, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1
InChIKey: OJNGRQJLBMORTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 502.66, ALogP 3.84, HBA 6, HBD 0, PSA 50.18, QED 0.44
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1
InChIKey: FJZUSTRVJVXQSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.64, ALogP 3.89, HBA 6, HBD 0, PSA 58.14, QED 0.44
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccc(C(F)(F)F)c3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: URLMQCHSGVAQFX-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 561.64, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: QMITVKPWYUNGDV-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 511.64, ALogP 5.56, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(Cl)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: XURCMPWGZVTZBK-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 528.09, ALogP 6.08, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(Br)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: JHTVFZNYPNXNFK-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 572.54, ALogP 6.19, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)cc1
InChIKey: PSODPFWPYSEDQZ-VAPLLCTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.67, ALogP 5.73, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C(F)(F)F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: VCZBLRUDKGLJSG-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.64, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.43