lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-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 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-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 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-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 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-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 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-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 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 by stopped-flow CO2 hydration assay
Measurement: Ki = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-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 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of Helicobacter pylori beta-carbonic anhydrase by stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase method
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 cells by stopped-flow CO2 assay
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-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 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-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 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Delta carbonic anhydrase (SINGLE PROTEIN), Conticribra weissflogii
UniProt: Q5U9J1
Assay: Inhibition of Thalassiosira weissflogii delta carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: AGAP002992-PA (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q5TU56
Assay: Inhibition of Anopheles gambiae carbonic anhydrase pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM-ALK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine seminal vesicle microsomal COX1-mediated prostaglandin production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Beta-lactamase from RTEM-3
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding constant for PIM1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(H396P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: NDDAHWYSQHTHNT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-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 = 15515.1 nM (pChEMBL 4.809999942779541)
Descriptors: MW 441.55, ALogP 4.37, HBA 6, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o2o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human voltage-gated sodium channel 1.5 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
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](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: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 804.03, ALogP 4.64, HBA 12, HBD 3, PSA 178.36, QED 0.18
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.86, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIKey: GJQPMPFPNINLKP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.16, ALogP 0.29, HBA 4, HBD 2, PSA 120.32, QED 0.82
Compound (SMILES): CCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 67.64 nM (pChEMBL 7.170000076293945)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: FLOSMHQXBMRNHR-QPJJXVBHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.28, ALogP -1.42, HBA 6, HBD 1, PSA 107.41, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDDDEECHVMSUSB-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)O
InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP 1.31, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity constant of compound was evaluated in rat striatum tissue preparation.
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant N-terminal His6-tagged AKR1B1 (unknown origin) expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by HPLC method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JGSARLDLIJGVTE-MBNYWOFBSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against Histamine H2 receptor expressed as the charge of receptor sensitivity was determined at pH 7.4
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23