lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro for its inhibitory activity against human whole blood Prostaglandin G/H synthase 1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCI
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Compound was evaluated for inhibition of human ERBB2 in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Compound was evaluated for inhibition of human EGFR in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-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 = 15440.5 nM (pChEMBL 4.809999942779541)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 4.655 nM (pChEMBL 8.329999923706055)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-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 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 12100.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-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 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-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 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-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 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-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 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-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 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-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 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 8.228 nM (pChEMBL 8.09000015258789)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-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 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 117.22 nM (pChEMBL 6.929999828338623)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused PPARgamma (unknown origin) expressed in human U2OS cells co-transfected with pSG5 expression vector preincubated for 40 hrs followed by substrate addition by microplate reader assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 9626.6 nM (pChEMBL 5.019999980926514)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma (unknown origin) phosphorylation at pS273 residue
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-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 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 6070.7 nM (pChEMBL 5.21999979019165)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: IC50 = 20076.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: Ki = 16448 nM (pChEMBL 4.78000020980835)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-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 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 6444.6 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91