lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-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 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CCC[C@@H]3c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: YVSLCJDYNIHYIX-SJORKVTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 164.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.49, ALogP 3.76, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1O
InChIKey: VLFYYOVMWNJQBE-KFRXLHHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 442.69, ALogP 4.94, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O
InChIKey: MUTAKMKPKAHXMQ-JOAULVNJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.25, ALogP -0.82, HBA 8, HBD 3, PSA 113.52, QED 0.61
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)C[C@@H]1O
InChIKey: XDHLSXXFUCIEFB-QRPMWFLTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 290.28, ALogP -1.37, HBA 9, HBD 4, PSA 145.33, QED 0.5
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: MHWLGEGZFMYHPW-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.22, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: YFZZOJANIQVEMZ-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.12, ALogP -1.06, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIKey: YSDMTGIMELKARD-JVUFJMBOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.23, ALogP -1.82, HBA 6, HBD 3, PSA 104.55, QED 0.54
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: MTEFHMSUCAQLCL-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.12, ALogP -1.21, HBA 6, HBD 3, PSA 104.55, QED 0.44
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: WNQRXEJSTSWURD-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 286.67, ALogP -1.17, HBA 6, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: LLKVXAAJAGWZGF-YGOYTEALSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 266.25, ALogP -1.51, HBA 6, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(Br)c(N)nc2=O)C[C@@H]1O
InChIKey: VGLKVYYPGGJFTH-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.14, ALogP -0.77, HBA 7, HBD 3, PSA 110.6, QED 0.61
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(I)c(N)nc2=O)C[C@@H]1O
InChIKey: UBGAEGHOQMUOPI-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.14, ALogP -0.93, HBA 7, HBD 3, PSA 110.6, QED 0.45
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(Cl)c(N)nc2=O)C[C@@H]1O
InChIKey: NFXRLFBLSYFKDZ-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.69, ALogP -0.88, HBA 7, HBD 3, PSA 110.6, QED 0.61
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O
InChIKey: NFKCHWDAWIBZKR-VAOFZXAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.23, ALogP -1.39, HBA 7, HBD 3, PSA 110.6, QED 0.57
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cc(C)c(N)nc2=O)C[C@@H]1O
InChIKey: WTXZTUMDRHBSQE-YGOYTEALSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 265.27, ALogP -1.22, HBA 7, HBD 3, PSA 110.6, QED 0.58
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)[n+]1[O-].[Na+]
InChIKey: SSRQHYWAWGARAI-SMUJUYJDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 403.45, ALogP 3.16, HBA 4, HBD 3, PSA 104.7, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1.[Na+]
InChIKey: USDSHKXZMLJDKC-SMUJUYJDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 387.45, ALogP 3.92, HBA 4, HBD 3, PSA 90.65, QED 0.64
Compound (SMILES): CC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: MHZYHYSNANGJTA-SEJJVXMHSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 457.93, ALogP 5.42, HBA 4, HBD 3, PSA 90.65, QED 0.42
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: HKKJZCXEWPOQOG-AJOFXCDPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.52, ALogP 5.28, HBA 4, HBD 3, PSA 90.65, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](C(N)=O)[C@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: QBZAHNFIFYKUAQ-WKQCXAJNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 4031.72
Compound (SMILES): C=CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: CJSCRZQGMXCHFS-VCMPKCBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C#CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZGMIZUFIKMQITG-VCMPKCBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC#CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIOYNGKQYISMBH-VCMPKCBFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: MAYXDSGSHFBWRT-VBSNWNEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 299.46, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC#N
InChIKey: SJIZBTMQJSTRNH-RMZCCROUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 256.35, ALogP 2.44, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N
InChIKey: ZBXVPKYRDYUGBD-CJESRSHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.43, ALogP 3.61, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): C#CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: QLVSIRINICYAHG-CJESRSHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 283.42, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): C=CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: VSYYZPACPYZMFH-CJESRSHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N
InChIKey: FWTRUJOYDODEHD-VBSNWNEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 312.46, ALogP 4, HBA 3, HBD 1, PSA 47.26, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N
InChIKey: GTXYIOXMYVVGEC-VCMPKCBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 284.4, ALogP 3.22, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC#N
InChIKey: DHJAHFWTVDJKOO-VUOHQMJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 270.38, ALogP 2.83, HBA 3, HBD 1, PSA 47.26, QED 0.9
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N
InChIKey: XKDFSTVBCWLGSK-SVPGJFCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.48, ALogP 4.39, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HNLJLKKZTYTOJO-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.49, ALogP 5.29, HBA 5, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1
InChIKey: KRMZQAVPDOZLBC-BGGMYYEUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.49, ALogP 5.21, HBA 4, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): CC(C)c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: BMWVQIDFJPMMIT-DDVDASKDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.5, ALogP 5.15, HBA 5, HBD 1, PSA 72.31, QED 0.56
Compound (SMILES): CC(C)c1nc(C2CCCCC2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: TUUVFNSQWXOUDX-DDVDASKDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.54, ALogP 5.53, HBA 5, HBD 1, PSA 72.31, QED 0.62
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1
InChIKey: UTOIEVWJKDLJGE-AQRBRUGDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.48, ALogP 4.61, HBA 5, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): CC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HBGOTWCUTKTDHB-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.56, ALogP 6.14, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): CC(C)(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: QLFJBQCFNCGPCF-WRBWEIJPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.53, ALogP 5.93, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PHESDKOISSFXQV-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.51, ALogP 6.64, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(C(C)C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: RHFOAKIAPXDZKW-DOZDWOLESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.54, ALogP 5.63, HBA 5, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): CCc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JZCAAARUYARJOI-DDVDASKDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.48, ALogP 5.2, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C)n1
InChIKey: YUDMEWWJTJHMSU-NXVGNOFTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 357.84, ALogP 4.1, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: VPMIAOSOTOODMY-MMKWGKFASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.52, ALogP 5.39, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1
InChIKey: ROSRAJDGGIMAJE-RKQNLGICSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.44, ALogP 4.4, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: LJIZUXQINHXGAO-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.51, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: YLQGWEPVRMDOKD-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.51, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)cc(-c3ccccc3)nc2C2CCCCC2)O1
InChIKey: RLORTZFLTXGQMX-MOCODALISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.57, ALogP 6.68, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HTIWAOOZGHNHMJ-CXYUPCIPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.5, ALogP 5.9, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): Cc1nc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)n1
InChIKey: VGFPFOPNPWZGIC-XLBHYRNJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.37, ALogP 2.98, HBA 5, HBD 1, PSA 72.31, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cc(-c3ccc(F)cc3)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C(C)C)n2)c1
InChIKey: DHZUWDJSBKJOGJ-SLUIGLDYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.56, ALogP 6.37, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): Cc1ccc(C)c(-c2cc(-c3ccc(F)cc3)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C(C)C)n2)c1
InChIKey: CEFUFHDOLDUHBA-IJIRNXSHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.56, ALogP 6.37, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CNC(=O)CCCCC(=O)NCC(=O)NC(COCOCCOCCOCCOCCO[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)(COCOCCOCCOCCOCCO[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)COCOCCOCCOCCOCCO[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UCZFUTKYNGJNNT-QBQNOQGLSA-N
Target: Asialoglycoprotein receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P34927
Assay: Affinity tested by in vitro competition assay of [125I]ASOR binding to parenchymal rat liver cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1837.15
Compound (SMILES): O=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NCC(=O)NCCCC(=O)OCC(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COC(=O)CCCNC(=O)CNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: VWLUCMUVYLUCLC-SDYBAOGSSA-N
Target: Asialoglycoprotein receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P34927
Assay: Affinity tested by in vitro competition assay of [125I]ASOR binding to parenchymal rat liver cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1525.57
Compound (SMILES): O=C(CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: QHUCVGSGKQHADW-JIMFVPRVSA-N
Target: Asialoglycoprotein receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P34927
Assay: Affinity tested by in vitro competition assay of [125I]ASOR binding to parenchymal rat liver cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1483.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-WILYLXEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1CO
InChIKey: APPVRRNFLWXNBI-BPKHXZPRSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against Protein phosphatase 1(10 nM) isolated from rabbit muscle
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 594.7, ALogP 2.11, HBA 10, HBD 5, PSA 164.37, QED 0.27
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(Oc4ccccc4)cc32)C1
InChIKey: JWPZJMPAUVKYCC-SHTZXODSSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 306.41, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): N[C@H]1C[C@H](c2c[nH]c3ccc(Oc4ccccc4)cc32)C1
InChIKey: KUJBWNONBWTAMM-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 278.36, ALogP 4.16, HBA 2, HBD 2, PSA 51.04, QED 0.76
Compound (SMILES): CC1(C)NC(=O)N(CCc2ccc3[nH]cc([C@H]4C[C@H](N)C4)c3c2)C1=O
InChIKey: YKKNEWJGMYTISV-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 340.43, ALogP 2.25, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): CN[C@H]1C[C@H](c2c[nH]c3ccc(CC4COC(=O)N4)cc32)C1
InChIKey: VHUSWFDFXAXWRN-TWEVBFGDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 299.37, ALogP 2.28, HBA 3, HBD 3, PSA 66.15, QED 0.81
Compound (SMILES): CN1C(=O)OCC1Cc1ccc2[nH]cc([C@H]3C[C@H](N(C)C)C3)c2c1
InChIKey: SLYXECCOYYLQHN-YEFDVDDDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 327.43, ALogP 2.97, HBA 3, HBD 1, PSA 48.57, QED 0.94
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CN4C(=O)CNC4=O)cc32)C1
InChIKey: WXUMLPDMWNWBQA-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.4, ALogP 2.03, HBA 3, HBD 2, PSA 68.44, QED 0.84
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc([C@H]3C[C@H](N(C)C)C3)c2c1
InChIKey: KSIPRVBXVOVTDD-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 321.45, ALogP 2.02, HBA 3, HBD 2, PSA 65.2, QED 0.89
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CN4C(=O)NC(C)(C)C4=O)cc32)C1
InChIKey: QRVMHQDXGODYND-HDJSIYSDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.45, ALogP 2.81, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CCN4C(=O)c5ccccc5C4=O)cc32)C1
InChIKey: DMYDUXUHAJAUDX-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 387.48, ALogP 3.81, HBA 3, HBD 1, PSA 56.41, QED 0.68