lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[S@+]([O-])CCCCN=C=S
InChIKey: SUVMJBTUFCVSAD-JTQLQIEISA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of [3H]-BTZO-1 binding to recombinant human C-terminal His-tagged MIF expressed in Escherichia coli BL21 (DE3) measured after 3 hrs by SPA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 177.29, ALogP 1.25, HBA 3, HBD 0, PSA 35.42, QED 0.27
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC4([S+](=N)([O-])c5ccccc5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: YMTFUICXXYKKFQ-SFYOVDSCSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.76, ALogP 6.79, HBA 4, HBD 3, PSA 87.37, QED 0.37
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[S+](=N)([O-])c3ccccc3)CC[C@@H]12
InChIKey: QVFFCUTYCWENAB-MQZUNJQQSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.72, ALogP 7.29, HBA 3, HBD 2, PSA 67.14, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/[S+](=N)([O-])c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GAWFWAXYZIQGPO-BTLDQCEFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.7, ALogP 6.38, HBA 4, HBD 3, PSA 87.37, QED 0.43
Compound (SMILES): C[C@H](CC[S+](=N)([O-])c1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: VEFGMDVWVYEIPH-CAGZZCQBSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 471.71, ALogP 6.09, HBA 4, HBD 3, PSA 87.37, QED 0.44
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[S+](=N)([O-])c4ccc(F)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: NWDUYUSNXOQIPL-TZXVHSDESA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.71, ALogP 6.4, HBA 4, HBD 3, PSA 87.37, QED 0.39
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C(\F)[S+](=N)([O-])c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: YQSCBNSIXNNQKP-TUBPWEKISA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.69, ALogP 6.68, HBA 4, HBD 3, PSA 87.37, QED 0.39
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@@H](Cc1ccccc1)C[S+]([O-])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIKey: HHSVXEFQUUMNOF-BPUVTEHRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 636.81, ALogP 4, HBA 5, HBD 4, PSA 121.72, QED 0.18
Compound (SMILES): N=[S+]([O-])(C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIKey: ZQDSSAWVAWKEGU-BPUVTEHRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 651.83, ALogP 4.3, HBA 6, HBD 5, PSA 145.57, QED 0.15
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[S+](=N)([O-])c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GAWFWAXYZIQGPO-OWENUVRTSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.7, ALogP 6.38, HBA 4, HBD 3, PSA 87.37, QED 0.43
Compound (SMILES): N=[S+]([O-])([C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JEHMQHXXDMZTOP-ADRHYUDCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 623.78, ALogP 3.8, HBA 6, HBD 5, PSA 145.57, QED 0.17
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S@@+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UCCGLCNSBNUACW-HPYJIRDQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 952.05, ALogP -3.19, HBA 13, HBD 12, PSA 407.77, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S@@+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YNWUNFGKJHUKJS-MWNZNSOUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 934.08, ALogP -2.11, HBA 12, HBD 11, PSA 370.47, QED 0.11
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[S+]([O-])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIKey: RRUCYFWJPAYHNY-SGGGEKDXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 631.84, ALogP 2.82, HBA 7, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S@@+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AVHNCXVOPVMXDV-BFASKPKPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 966.08, ALogP -2.8, HBA 13, HBD 12, PSA 407.77, QED 0.08
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[S+](=N)([O-])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIKey: WTJYYEJFCDSKDN-BHZMAMKDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 646.86, ALogP 3.12, HBA 8, HBD 4, PSA 144.71, QED 0.23
Compound (SMILES): NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)C[S@+]([O-])C[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DKTMPOVPYUHWJS-XBYVVDPSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 821.8, ALogP -2.47, HBA 11, HBD 10, PSA 341.73, QED 0.09
Compound (SMILES): NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)C[S@@+]([O-])C[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: DAQPYJWTQOPFTE-GCEYQMQLSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 855.86, ALogP -1.02, HBA 10, HBD 9, PSA 321.5, QED 0.09
Compound (SMILES): NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)C[S@@+]([O-])C[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DKTMPOVPYUHWJS-LJFJHDRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 821.8, ALogP -2.47, HBA 11, HBD 10, PSA 341.73, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)C[S@+]([O-])C[C@H](C(N)=O)NC1=O
InChIKey: YMVUJHXTYPJWIN-WWPAKOBZSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 1760 nM (pChEMBL 5.75)
Descriptors: MW 757.76, ALogP -2.76, HBA 10, HBD 9, PSA 321.5, QED 0.1
Compound (SMILES): C[S+]([O-])(C[C@H](N)C(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPBYYGXZHJOFIV-XPSMFXCBSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 insect cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.41, ALogP -2.35, HBA 13, HBD 6, PSA 264.58, QED 0.17
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S@@+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LWUIHCMGSIIGLF-LSBQOWSOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 938.03, ALogP -3.58, HBA 13, HBD 12, PSA 407.77, QED 0.09
Compound (SMILES): CCC(C[S+](=N)([O-])CCC(N)C(=O)O)C(=O)O
InChIKey: USGJLWXOJJTHTC-UHFFFAOYSA-N
Target: Glutamate--cysteine ligase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P48506
Assay: Tested for inhibition of Escherichia coli gamma-glutamylcysteine synthetase at a concentration of 5.1 uM
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 266.32, ALogP -0.05, HBA 5, HBD 4, PSA 147.53, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S@@+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCCC(=O)O)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: ABDOMXLUKVBAHG-SRTBCYECSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1011.08
Compound (SMILES): NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)C[S@+]([O-])C[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KTTGKKNCOFLFGY-DSACKZJQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 844.84, ALogP -1.69, HBA 10, HBD 10, PSA 337.29, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S@@+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@](C)(CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UCCGLCNSBNUACW-DBPLSCOBSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 952.05, ALogP -3.19, HBA 13, HBD 12, PSA 407.77, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S@@+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: XVYSZASHMVMGOQ-YOIQKKBLSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 967.07, ALogP -3.61, HBA 14, HBD 13, PSA 433.79, QED 0.05
Compound (SMILES): N=[S+]([O-])([C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JEHMQHXXDMZTOP-FCJVTMLMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease
Measurement: IC50 = 153.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 623.78, ALogP 3.8, HBA 6, HBD 5, PSA 145.57, QED 0.17
Compound (SMILES): NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)C[S@@+]([O-])C[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KTTGKKNCOFLFGY-SVVIVGKKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 844.84, ALogP -1.69, HBA 10, HBD 10, PSA 337.29, QED 0.09
Compound (SMILES): COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: QEUPZPGKNOHRLI-OULXEKPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3s2)CC1
InChIKey: CECKJAHVLJLQBE-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.57, ALogP 4.02, HBA 5, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: HUNDNZUNCNQCRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.53, ALogP 2.48, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): CCCOc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: GLWWYTMRHNLGIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.58, ALogP 3.26, HBA 5, HBD 3, PSA 80.83, QED 0.44
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: DISKLDRQYHVOPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 479.38, ALogP 3.92, HBA 4, HBD 3, PSA 71.6, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: XUAZJBFALQHOFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 440.52, ALogP 2.62, HBA 5, HBD 3, PSA 80.83, QED 0.5
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2[nH]1
InChIKey: XIJZOWGASFOIBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 587.29, ALogP 4.38, HBA 4, HBD 3, PSA 71.6, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIKey: UAHANCCWNZGFSQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 548.43, ALogP 3.08, HBA 5, HBD 3, PSA 80.83, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: YRMKMEPMFOFXGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.42, ALogP 3.79, HBA 5, HBD 3, PSA 80.83, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: SLERETJRSLMXIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452.56, ALogP 2.49, HBA 6, HBD 3, PSA 90.06, QED 0.46
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: DMQIMKFFQYYLKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 462.38, ALogP 4.04, HBA 5, HBD 2, PSA 68.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: JCJRRQWOAHHCRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 423.51, ALogP 2.74, HBA 6, HBD 2, PSA 78.18, QED 0.58
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: BWQVHTJTXLIHEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.27, ALogP 4.65, HBA 5, HBD 2, PSA 68.95, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: WBKIGDGNXRRXNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 549.41, ALogP 3.35, HBA 6, HBD 2, PSA 78.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OUNYCNQDFAUREF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.58, ALogP 3.21, HBA 6, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: TVENMNGVXOQXLP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)CNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: YWTBTOHAYFANIT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 422.53, ALogP 2.48, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: OKLQUANCQYMFOA-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.38, ALogP 4.58, HBA 3, HBD 2, PSA 51.37, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3o2)CC1
InChIKey: WLEGJZRUEMBXDO-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 405.5, ALogP 3.55, HBA 5, HBD 1, PSA 57.95, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: WFRTYDJMZVPQJC-JBOYQHEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in CHO cells assessed as inhibition of NPS-induced intracellular calcium mobilization
Measurement: EC50 = 0.04898 nM (pChEMBL 10.3100004196167)
Descriptors: MW 2243.63
Compound (SMILES): CCC(C)C(N)C(=O)N1CCC[C@H]1C#N.Cl
InChIKey: NDBUQNMDVALEBI-WUWPOBJPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.75
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC/C2=C\O
InChIKey: MHLVWQLWYMAFEO-DRNZFCDSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against steroid sulfatase (STS)
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 398.47, ALogP 4.92, HBA 3, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(F)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: HDPXSAXRLVDBIR-XSSYPUMDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 290.38, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(F)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: QZFXMXJXAUMHQR-ZHIYBZGJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 87902.25 nM (pChEMBL 4.059999942779541)
Descriptors: MW 290.38, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@H]2O
InChIKey: PROQIPRRNZUXQM-LMMHAMTPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ER-beta transfected in human 293 cells assessed as ALP reporter protein expression after 72 hrs by chemiluminescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc2[C@H]1O
InChIKey: BCOZZDRWMQBVGK-VZQPPDIBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 573.88, ALogP 7.58, HBA 5, HBD 3, PSA 81, QED 0.19
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(O)[C@@H](Sc4ccc(Br)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: XEKKTAYAEIHJEA-IFDMWSDSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.45, ALogP 5.63, HBA 4, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIKey: ZESXPSUGWMXBGL-VYDMHLFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.89, ALogP 8.09, HBA 4, HBD 2, PSA 60.77, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](Sc4ccc(Br)cc4)C(=O)c4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: QAPGBIHBDTUCKP-BUDVVTLDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.47, ALogP 6.35, HBA 5, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(S[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)cc1
InChIKey: FROPUNBJULYSGP-YJSPFPDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.67, ALogP 5.48, HBA 4, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C[C@@H](Sc1ccc(OCCN3CCCCC3)cc1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: MIEOUGAGNUPXNU-MMKLJALJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 521.77, ALogP 6.55, HBA 5, HBD 1, PSA 41.93, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCc3ccccc3)CC[C@@H]12
InChIKey: WAVOKPPRKZTUNS-MASCHLQQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.61, ALogP 6.14, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C(=O)O)ccc4[C@H]3CC[C@]12C)C(C)C
InChIKey: VXKTZBKORWNMBL-OPMJLWCUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.59, ALogP 5.5, HBA 2, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1Br
InChIKey: FCUSIKMWKRHAJK-FQFZUICKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 441.41, ALogP 5.98, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): CCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: JSFQYQGKKAJNON-VROINQGHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.52, ALogP 5.56, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: VUPZKDMSBBHSOJ-VAFBSOEGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.58, ALogP 6.34, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc(Cl)c1
InChIKey: YUHSMVMNUIKJGF-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.96, ALogP 5.88, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): COc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: KWFIPPIMWBCWRG-PUHDZGQXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.54, ALogP 5.23, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): CCCCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: DLQWFAHWQPVGKM-MASCHLQQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 412.66, ALogP 7.51, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): CCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: COLFGKOFPAJXPX-JMTTVTNBSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.6, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](CCC(=O)O)C[C@@H]2O
InChIKey: KUIIGYWWSATEKH-HMLJSJRSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone-sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 344.45, ALogP 3.7, HBA 3, HBD 3, PSA 77.76, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc(Br)c1
InChIKey: GYMUXAKTTCAUGX-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.41, ALogP 5.98, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): CCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: GDVWBORFLOYSDD-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 356.55, ALogP 5.95, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): CCC/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NFBYYCSKVCPRSU-VUYBKYNYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 340.51, ALogP 5.42, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(C)=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: FSRTVMCHXYGCQF-KOLYYURTSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 326.48, ALogP 5.03, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CCCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: XQSOTCUQQRLNNS-PVHGPHFFSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.47, ALogP 4.4, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): C/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: ZRVQFPQIVGUHNL-POAGYTCXSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)c(I)cc4[C@H]3CC[C@]12C
InChIKey: YSTGAOMPENJTFN-BKRJIHRRSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 440.32, ALogP 4.78, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CC(C)Oc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: BWTGOMPFSKXALJ-PVHGPHFFSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.47, ALogP 4.4, HBA 3, HBD 2, PSA 49.69, QED 0.84
Compound (SMILES): CCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: GZGPTTWIZTVHKE-BKRJIHRRSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 316.44, ALogP 4.01, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): CCCCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: QGIBTURYXYIAOG-PAHONEIHSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.52, ALogP 5.34, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCNc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: PVHIGKNDYZNZIH-BKRJIHRRSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.46, ALogP 4.04, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): CC(C)Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NFBYXABUAHVOLX-KOLYYURTSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.5, ALogP 4.81, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCBr)[C@@H]2O
InChIKey: NKYWUIDJPNFZAP-XCRSBDITSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Compound was tested for the inhibition of 17-beta-hydroxysteroid dehydrogenase type 1(17-beta-HSD type 1)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.37, ALogP 5.01, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCSC#N)[C@@H]2O
InChIKey: LWNMNXJSGQWQDZ-VFNOWPHASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Compound was tested for the inhibition of 17-beta-hydroxysteroid dehydrogenase type 1(17-beta-HSD type 1)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 371.55, ALogP 4.83, HBA 4, HBD 2, PSA 64.25, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCI)[C@@H]2O
InChIKey: KCDCARLPJRBQQO-XCRSBDITSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Compound was tested for the inhibition of 17-beta-hydroxysteroid dehydrogenase type 1(17-beta-HSD type 1)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.37, ALogP 5.05, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCCl)[C@@H]2O
InChIKey: CKGIOQSAZPSOLP-XCRSBDITSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Compound was tested for the inhibition of 17-beta-hydroxysteroid dehydrogenase type 1(17-beta-HSD type 1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.91, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CCC21C
InChIKey: BFPYWIDHMRZLRN-QDSUGMFFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombinant human ERalpha and ERR proteins were purified from transfected Sf9-cells. The in vitro assays involved the use of either ERalpha or ERbeta proteins and [3H]E2, at a fixed concentration of 0.5 nM, as the labeled ligand. Recombinant human ERalpha or ERbeta proteins were dissolved in binding buffer (10 mM Tris-HCL, pH 7.5, 10% glycerol, 1 mM DTT, 1 mg/ml BSA) and duplicate aliquots were then incubated with [3H]E2 at a final concentration of 0.5 nM, together with a vehicle control (0.4% DMSO), or the same amount of vehicle containing increasing concentrations of unlabeled steroid ligands as competitors. After incubation for 2 h at 25 C., the unbound ligands were removed and the amounts of [3H]E2 bound to either ERalpha or ERbeta proteins were measured.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: RHBSZYMUNFXTGO-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation counting method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 497.7, ALogP 5.4, HBA 4, HBD 2, PSA 89.62, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC/C2=N\O
InChIKey: KQYXFDNFKWDWLM-HMLLZFDZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: In vitro inhibition of estrone sulfatase in placental microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.47, ALogP 2.96, HBA 5, HBD 2, PSA 101.98, QED 0.62
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccccc1
InChIKey: AJLVFMYGVRSQRI-JMTTVTNBSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 372.51, ALogP 5.03, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])ccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: AWSUHRBITJXIAJ-YFUQURRKSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 301.39, ALogP 3.81, HBA 3, HBD 1, PSA 63.37, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4cccc([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: XILPMFUYNJQHRT-YVEZLPLXSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 301.39, ALogP 3.81, HBA 3, HBD 1, PSA 63.37, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1c(Cl)cccc1Cl
InChIKey: IQFRLLQQBODHNR-KZYPNPOXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.4, ALogP 6.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CCc1ccccc1
InChIKey: BFXUQCHJYUVQMM-JMTTVTNBSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 376.54, ALogP 5.61, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: STGCETMTTUWWIG-DSSMMGBBSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.64, ALogP 6.8, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: GQHYKMYMSVJXJM-SLHNCBLASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 300.44, ALogP 4.39, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CCCCc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: KCEHJPNVZSXZEH-MJXUZWQSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.62, ALogP 6.56, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CCCCC(CC)CCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: NFGYEXOOFKJDKY-GLJWEUJKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.66, ALogP 7.37, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: JXQJDYXWHSVOEF-GFEQUFNTSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 286.42, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc(F)c1
InChIKey: ORDPNVWAMXCABP-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.5, ALogP 5.36, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(F)ccc4CC[C@H]3[C@@H]1CCC2O
InChIKey: GWTOYQUFWLAPHJ-URZDDQNSSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 274.38, ALogP 4.04, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4cccc(N)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: KFIUHMVRCIWBLC-ONUSSAAZSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 269.39, ALogP 3.69, HBA 2, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(N)ccc4CC[C@H]3[C@@H]1CCC2O
InChIKey: UJZXODRFSBQSSL-URZDDQNSSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4cccc(F)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: IAYLIYRIEGBMCV-ONUSSAAZSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 272.36, ALogP 4.25, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): C[C@]12CC[C@@H]3c4cccc(N)c4CC[C@H]3[C@@H]1CCC2O
InChIKey: ARWMRGRJSRKDSZ-HDFQMZGSSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: LGHBWDKMGOIZKH-CBZIJGRNSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.37, ALogP 4.11, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)NCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CGDGPRJNSOGWLR-ONJIFJTESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.52, ALogP 5.4, HBA 3, HBD 1, PSA 55.4, QED 0.75