lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3A receptor
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O95264
Assay: Antagonist activity at human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor D165K mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor S163T mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor S163A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor F130A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor Y73S mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor Y73F mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor Y73A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human wild type 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Homo sapiens
UniProt: O95264
Assay: Binding affinity to human 5-HT3B receptor I183A mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Homo sapiens
UniProt: O95264
Assay: Binding affinity to human 5-HT3B receptor Y143A mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Homo sapiens
UniProt: O95264
Assay: Binding affinity to human 5-HT3B receptor F130A mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Homo sapiens
UniProt: O95264
Assay: Binding affinity to human 5-HT3B receptor W90C mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Homo sapiens
UniProt: O95264
Assay: Binding affinity to human 5-HT3B receptor H73A mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O95264
Assay: Binding affinity to human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor D165K mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor D165A mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor S163T mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor S163A mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor F130Y mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor F130A mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor Y73S mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor Y73F mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5-HT3A receptor Y73A mutant after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human wild type 5-HT3A receptor expressed in HEK293 cells after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: DBOQCKFLGLRZBD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: DBOQCKFLGLRZBD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccc(OC2C(=O)N(c3ccc(F)cc3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: AXOIHXKCXIFERC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.44, ALogP 4.39, HBA 5, HBD 0, PSA 57.23, QED 0.53
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C
InChIKey: DJTGGIYZQHHLGJ-RTBURBONSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.57, ALogP 3.88, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): C=CCNC(=O)c1cccn1-c1ccsc1C(=O)OC
InChIKey: RZSPECGWCQSHTJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.34, ALogP 2.24, HBA 5, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2)c(C(C)C)cc1O
InChIKey: KXWYLQAIPQJIPG-MDZDMXLPSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 2 (S1P2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 295.38, ALogP 4.48, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(N2C3=C(CC4=C2CC(C)(C)CC4=O)C(=O)CC(C)(C)C3)cc1
InChIKey: ZTYBOLHMYUNYAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.5, ALogP 5.19, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: DGJQRHYQJOMZHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.5, ALogP 1.89, HBA 5, HBD 0, PSA 73.82, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2ccco2)C3c2ccc(OC)c(OC)c2)cc1OC
InChIKey: BSCATFIPBFAAQT-XDJHFCHBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.57, ALogP 5.75, HBA 7, HBD 0, PSA 82.73, QED 0.41
Compound (SMILES): O=C(NC1CCCC1)C1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIKey: NOTMGBJUIXCXDC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.54, ALogP 2.89, HBA 4, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CNc1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: RRKQNIWZSSSOES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.23, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: VXYMRKYTZIUXAG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.82, ALogP 5.86, HBA 4, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): CC(CCc1ccccc1)NCc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIKey: GBKRATPPIWCOQG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.25, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccco1
InChIKey: KKPUQXQZIFTATQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.87, ALogP 4.05, HBA 4, HBD 2, PSA 57.51, QED 0.81