lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIKey: UWXSAYUXVSFDBQ-CYBMUJFWSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.95, ALogP 5.25, HBA 9, HBD 2, PSA 93.55, QED 0.4
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: FOFDIMHVKGYHRU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.52, ALogP 3.3, HBA 7, HBD 1, PSA 75.89, QED 0.48
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
InChIKey: NCLGDOBQAWBXRA-PGRDOPGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.94, ALogP 4.51, HBA 8, HBD 3, PSA 142.17, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
InChIKey: UFSKUSARDNFIRC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.41, ALogP 4.75, HBA 5, HBD 2, PSA 97.75, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIKey: LIRYPHYGHXZJBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.4, ALogP 3.94, HBA 8, HBD 2, PSA 107.13, QED 0.33
Compound (SMILES): O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12
InChIKey: UCEQXRCJXIVODC-PMACEKPBSA-N
Target: UMP-CMP kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30085
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.42, ALogP 3.59, HBA 3, HBD 2, PSA 66.89, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: OFZJKCQENFPZBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.67, ALogP 6.58, HBA 9, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: AHEVKYYGXVEWNO-UEPZRUIBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.64, ALogP -0.45, HBA 12, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1
InChIKey: ZDLBNXXKDMLZMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.5, ALogP 3.13, HBA 6, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIKey: IWCWQNVIUXZOMJ-MISYRCLQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.51, ALogP 4.15, HBA 3, HBD 2, PSA 91.67, QED 0.77
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
InChIKey: SSQPWTVBQMWLSZ-AAQCHOMXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.51, ALogP 6.47, HBA 2, HBD 0, PSA 26.3, QED 0.21
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Affinity Phenotypic Cellular interaction: (Whole blood STAT phosphorylation assay (cytokine IL-6, JAK1/2, pSTAT1 in mouse CD8+T cells)) EUB0000286bCit JAK3
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIKey: ODUOJXZPIYUATO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.49, ALogP 2.98, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIKey: VWZPIJGXYWHBOW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 483.67, ALogP 6.32, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: WZDGZWOAQTVYBX-XOINTXKNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHHHOYXPRDYHEZ-COXVUDFISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.5, ALogP 1.71, HBA 5, HBD 2, PSA 103.78, QED 0.68
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: GKDRMWXFWHEQQT-UHFFFAOYSA-N
Target: UMP-CMP kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30085
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.47, ALogP 3.09, HBA 12, HBD 4, PSA 186.72, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIKey: TXEIIPDJKFWEEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.12, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BUROJSBIWGDYCN-GAUTUEMISA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 990.22, ALogP 7.74, HBA 14, HBD 2, PSA 201.5, QED 0.1
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIKey: UWXSAYUXVSFDBQ-CYBMUJFWSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.95, ALogP 5.25, HBA 9, HBD 2, PSA 93.55, QED 0.4
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: FOFDIMHVKGYHRU-UHFFFAOYSA-N
Target: UMP-CMP kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30085
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.52, ALogP 3.3, HBA 7, HBD 1, PSA 75.89, QED 0.48
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
InChIKey: NCLGDOBQAWBXRA-PGRDOPGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 546.94, ALogP 4.51, HBA 8, HBD 3, PSA 142.17, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
InChIKey: UFSKUSARDNFIRC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.41, ALogP 4.75, HBA 5, HBD 2, PSA 97.75, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIKey: LIRYPHYGHXZJBZ-UHFFFAOYSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.4, ALogP 3.94, HBA 8, HBD 2, PSA 107.13, QED 0.33
Compound (SMILES): O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12
InChIKey: UCEQXRCJXIVODC-PMACEKPBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.42, ALogP 3.59, HBA 3, HBD 2, PSA 66.89, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: OFZJKCQENFPZBH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.67, ALogP 6.58, HBA 9, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: AHEVKYYGXVEWNO-UEPZRUIBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.64, ALogP -0.45, HBA 12, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1
InChIKey: ZDLBNXXKDMLZMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.5, ALogP 3.13, HBA 6, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIKey: IWCWQNVIUXZOMJ-MISYRCLQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.51, ALogP 4.15, HBA 3, HBD 2, PSA 91.67, QED 0.77
Compound (SMILES): CCCCP(=O)(O)C1=CC[C@H](NC(=O)CCCCCNC(=O)CCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)C1
InChIKey: UVRIHQGNFOXNBW-VWLOTQADSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human GABAC rho1 receptor expressed in Xenopus laevis oocytes assessed as inhibition of GABA-induced current preincubated for 5 mins by two electrode voltage clamp assay
Measurement: IC50 = 58610 nM (pChEMBL 4.230000019073486)
Descriptors: MW 618.52
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N(C)[C@H]1CNC[C@H]21.Cl
InChIKey: HIOJJTOXZJLZKX-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.31, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-KUSKTZOESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cl.O=C1N[C@@H]2CNC[C@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-DKXTVVGFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 6244 nM (pChEMBL 5.210000038146973)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2CNC[C@@H]21.Cl
InChIKey: SGJOLVLEAQVGFB-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 270.25, ALogP 1.85, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(Cl)c21
InChIKey: QNXFKNOHBYRJEY-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 222.67, ALogP 1.14, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Cc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: CCFJJHFDZNFADQ-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 202.26, ALogP 0.79, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccccc21
InChIKey: QEYATYWUPMRWQP-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 7957 nM (pChEMBL 5.099999904632568)
Descriptors: MW 188.23, ALogP 0.49, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: BUUCCZQTOWADCK-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: LCSUYPLAJDFOPV-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: KDQDLBUUQXAIEY-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 4441 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.76, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCc1ccc(Cl)c2c1[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: TVRYULRVVKKIMV-GNAZCLTHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c21
InChIKey: GYAMIAFDFGPBLN-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 257.12, ALogP 1.79, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cc1ccc2c(c1Cl)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ATRDWUIBOZSQLL-RJUBDTSPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O.Cl
InChIKey: SPUFPAWPFKPQSW-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 6528 nM (pChEMBL 5.179999828338623)
Descriptors: MW 264.76, ALogP 2.04, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: PORJTZAEJQLNJS-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 216.28, ALogP 1.1, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: OYVMLFPEBRBZAD-LYCTWNKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 230.31, ALogP 1.36, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCC(O)(Cc3ccccc3)C2)cc1Cl
InChIKey: NOTNXUMZXQAPPB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 312.8, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.94
Compound (SMILES): N#Cc1ccc(N2CCC(O)C2)cc1Cl
InChIKey: MZHRLYSIRDXSOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 222.68, ALogP 1.78, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccccc3)C2)cc1Cl
InChIKey: IBMUCEBOZFGDGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.77, ALogP 3.31, HBA 3, HBD 1, PSA 47.26, QED 0.93
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccc(F)cc3)C2)cc1Cl
InChIKey: APGSUVBRVVNRPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.76, ALogP 3.45, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(F)cc1
InChIKey: OVDZZJAUKDINIY-SGTLLEGYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.79, ALogP 3.84, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(N)=O)cc1
InChIKey: CONUXBCBVUEWCE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 2.8, HBA 4, HBD 2, PSA 90.35, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cc1
InChIKey: KORIGYKUUPAWED-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 3.06, HBA 4, HBD 2, PSA 76.36, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)nc1
InChIKey: UAOZWGPKKJVBSQ-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1
InChIKey: GKWGLSVLWXPCQU-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 2.79, HBA 5, HBD 1, PSA 80.46, QED 0.88
Compound (SMILES): CNC(=O)c1ccc([C@@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-CWTRNNRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor T877A mutant in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(N2CCCC2=O)nc1
InChIKey: OSTYBKGPXMJZRP-QKKBWIMNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.88, ALogP 3.22, HBA 5, HBD 1, PSA 80.46, QED 0.86
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(OC)c3)[C@H]2C)cn1
InChIKey: LDUKQKKGUQPSNE-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.42, ALogP 1.81, HBA 6, HBD 2, PSA 98.48, QED 0.86
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)cc3)[C@H]2C)cn1
InChIKey: WLYBSAPGUZCDGP-DJJJIMSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.4, ALogP 1.8, HBA 5, HBD 2, PSA 89.25, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1
InChIKey: OKEFCPLFHOVMQE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.39, ALogP 1.94, HBA 5, HBD 2, PSA 89.25, QED 0.88
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1cccc(OC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1
InChIKey: QXVXZNUPUXSBDS-YYSLAXLZSA-N
Target: GRB10-interacting GYF protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6Y7W6
Assay: Binding affinity to recombinant His-tagged Grb10 interacting GYF protein 2 (745-1030 amino acids) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 866.18, ALogP 8.31, HBA 9, HBD 3, PSA 121.47, QED 0.03
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ATVAAONNJGWSTM-WUNGCRCYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 729.66, ALogP -1.93, HBA 20, HBD 1, PSA 281.18, QED 0.15
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-VFUOTHLCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: PHTDYYFDBIUKPL-FPRJBGLDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-RWOPYEJCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@H](OC[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LJOSJXDBBCBKHW-AQKZVIMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 435.4, ALogP -5.92, HBA 13, HBD 8, PSA 238.69, QED 0.19
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](NS(N)(=O)=O)[C@H]1OC(C)=O
InChIKey: JFIRXDUJACLDQX-DETLFLRZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.43
Compound (SMILES): C[C@@H]1O[C@@H](NS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JRZLSPHVEFMWQW-MDMQIMBFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.25, ALogP -3.39, HBA 6, HBD 5, PSA 142.11, QED 0.34
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NOMMDDJXQZMDFN-UKTHLTGXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 387.42, ALogP 1.9, HBA 6, HBD 2, PSA 131.51, QED 0.57
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: GHISFLWEZHJNCZ-XYOKQWHBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 373.39, ALogP 1.59, HBA 6, HBD 3, PSA 142.51, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SNMPAPSBGBKXIB-YRNVUSSQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 359.36, ALogP 1.29, HBA 6, HBD 4, PSA 153.51, QED 0.37
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MHRHXOFNYLOFBQ-FMIVXFBMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 343.36, ALogP 1.59, HBA 5, HBD 3, PSA 133.28, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XLPNGVMWJRAKDJ-SDNWHVSQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 370.43, ALogP 1.95, HBA 5, HBD 2, PSA 116.29, QED 0.62
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KVHOSNWOURHMFC-DUEVJXGLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 353.4, ALogP 2.44, HBA 4, HBD 2, PSA 113.05, QED 0.49
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BMEIBNMJGNTCBC-CSKARUKUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 333.39, ALogP 1.94, HBA 5, HBD 2, PSA 113.05, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VIYDJORIKGLHBK-KPKJPENVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.37, ALogP 1.61, HBA 6, HBD 2, PSA 131.51, QED 0.62
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CKWVTUATPSJHFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 343.36, ALogP 1.81, HBA 5, HBD 3, PSA 126.25, QED 0.67
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KVVSPMCJJRRQDX-XSFVSMFZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 343.37, ALogP 1.26, HBA 6, HBD 3, PSA 137.44, QED 0.55
Compound (SMILES): N#C/C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)=C(\S)Nc1ccccc1
InChIKey: SUJMKTHGHQXFCQ-JQIJEIRASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 374.45, ALogP 2.05, HBA 6, HBD 4, PSA 125.08, QED 0.36
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)/C(=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)S1
InChIKey: IXGBFMMLEHEAAF-MNDPQUGUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 441.49, ALogP 2.16, HBA 8, HBD 2, PSA 145.72, QED 0.53
Compound (SMILES): N#CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IQSWUJWQROLSRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 239.26, ALogP 0.19, HBA 4, HBD 2, PSA 113.05, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QVZVTKGJWKKFND-FMIVXFBMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 361.81, ALogP 2.53, HBA 4, HBD 2, PSA 113.05, QED 0.64
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LEEOVQVTACFZCO-YRNVUSSQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 396.25, ALogP 3.19, HBA 4, HBD 2, PSA 113.05, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YWYCMJVJVXTPGX-FMIVXFBMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 372.36, ALogP 1.79, HBA 6, HBD 2, PSA 156.19, QED 0.35
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QXQNJZWSHHTRMF-JLHYYAGUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 357.39, ALogP 1.89, HBA 5, HBD 2, PSA 122.28, QED 0.62
Compound (SMILES): Cc1ccc(C)n1[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIKey: SBOQSCPRBVKOEJ-ZDUSSCGKSA-N
Target: HTH-type transcriptional regulator MgrA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S0
Assay: Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escherichia coli BL21(DE3) using 5'-6-F-TAAACAACAAGTTGTCCAAA-3' as substrate after 20 mins by fluorescence anisotropic analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.31, ALogP 2.9, HBA 4, HBD 1, PSA 60.69, QED 0.94
Compound (SMILES): Cc1ccc(C)n1[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12
InChIKey: NXFPHEKDOYHPIB-OAHLLOKOSA-N
Target: HTH-type transcriptional regulator MgrA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S0
Assay: Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escherichia coli BL21(DE3) using 5'-6-F-TAAACAACAAGTTGTCCAAA-3' as substrate after 20 mins by fluorescence anisotropic analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 3.84, HBA 2, HBD 2, PSA 58.02, QED 0.75
Compound (SMILES): Cc1ccc(C)n1[C@@H](CC(=O)O)c1ccsc1
InChIKey: YJAWOHTVPDBMKW-LBPRGKRZSA-N
Target: HTH-type transcriptional regulator MgrA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S0
Assay: Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escherichia coli BL21(DE3) using 5'-6-F-TAAACAACAAGTTGTCCAAA-3' as substrate after 20 mins by fluorescence anisotropic analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 249.34, ALogP 3.23, HBA 3, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIKey: QPIROHVZMLYRNN-YRNJLPRFSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Activation of AgrC in early exponential phase Staphylococcus aureus RN6390B assessed as beta-lactamase activity incubated for 55 mins by spectrophotometric method
Measurement: ED50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 961.13, ALogP -2.18, HBA 15, HBD 12, PSA 344.78, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: XPKGMCYKZWSYOP-WYVRSQLJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1281.65
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: OHFIWSOBMCFQPM-LTKHSRKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1170.51
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: WVHDDALVIAUYQA-HSMNENQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1127.35
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: AKCHSFSPKORGKI-HCCLCSBVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 933.12, ALogP -0.59, HBA 10, HBD 1, PSA 225.88, QED 0.31
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: SOJGGYHOKDQKJS-KNWPELBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.77, ALogP -0.56, HBA 7, HBD 1, PSA 164.95, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WVHDDALVIAUYQA-HDKAIKTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1127.35
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: AKCHSFSPKORGKI-IWLMWFOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 933.12, ALogP -0.59, HBA 10, HBD 1, PSA 225.88, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1392.8
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91