lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-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 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-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 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): CC(=O)NCCCS(=O)(=O)O
InChIKey: AFCGFAGUEYAMAO-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 181.21, ALogP -0.6, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1
InChIKey: WXFIGDLSSYIKKV-RCOVLWMOSA-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 = 35000.2 nM (pChEMBL 4.460000038146973)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): NCCc1cc[nH]n1
InChIKey: JXDFEQONERDKSS-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 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-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 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 8613 nM (pChEMBL 5.070000171661377)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-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 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-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 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1
InChIKey: WXFIGDLSSYIKKV-RCOVLWMOSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): NCCc1cc[nH]n1
InChIKey: JXDFEQONERDKSS-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 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-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 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-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 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 33721 nM (pChEMBL 4.46999979019165)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-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 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-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 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-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 = 9397.2 nM (pChEMBL 5.03000020980835)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1
InChIKey: WXFIGDLSSYIKKV-RCOVLWMOSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): NCCc1cc[nH]n1
InChIKey: JXDFEQONERDKSS-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 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-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 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 16575 nM (pChEMBL 4.78000020980835)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-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 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-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 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-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 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 = 8799.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-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 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-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 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 20333 nM (pChEMBL 4.690000057220459)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-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 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-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 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-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 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-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 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 7625 nM (pChEMBL 5.119999885559082)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 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 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-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 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-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 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 4607 nM (pChEMBL 5.340000152587891)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-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 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-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 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-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 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 2103 nM (pChEMBL 5.679999828338623)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 4966 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 4925 nM (pChEMBL 5.309999942779541)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-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 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-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 scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83