lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
InChIKey: BHELIUBJHYAEDK-OAIUPTLZSA-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 493.54, ALogP -1.36, HBA 8, HBD 6, PSA 191.16, QED 0.24
Compound (SMILES): Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
InChIKey: FNQQBFNIYODEMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 0.36, HBA 4, HBD 1, PSA 94.3, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-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 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIKey: QEKYDTGXFOVMRB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.37, ALogP 2.71, HBA 3, HBD 1, PSA 50.46, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: HLVJWPTZQDKJQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 476.55, ALogP 6.18, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
InChIKey: FNQQBFNIYODEMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 0.36, HBA 4, HBD 1, PSA 94.3, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-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 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIKey: QEKYDTGXFOVMRB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 2.71, HBA 3, HBD 1, PSA 50.46, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: HLVJWPTZQDKJQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 29190 nM (pChEMBL 4.539999961853027)
Descriptors: MW 476.55, ALogP 6.18, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
InChIKey: FNQQBFNIYODEMB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 0.36, HBA 4, HBD 1, PSA 94.3, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIKey: QEKYDTGXFOVMRB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.37, ALogP 2.71, HBA 3, HBD 1, PSA 50.46, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: HLVJWPTZQDKJQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 4718 nM (pChEMBL 5.329999923706055)
Descriptors: MW 476.55, ALogP 6.18, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
InChIKey: FNQQBFNIYODEMB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 0.36, HBA 4, HBD 1, PSA 94.3, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIKey: QEKYDTGXFOVMRB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 293.37, ALogP 2.71, HBA 3, HBD 1, PSA 50.46, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: HLVJWPTZQDKJQP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 476.55, ALogP 6.18, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: HLVJWPTZQDKJQP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 476.55, ALogP 6.18, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): Br.CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: GFIGWAJEIMHJJB-LINSIKMZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Br.CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: GFIGWAJEIMHJJB-LINSIKMZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Br.CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: GFIGWAJEIMHJJB-LINSIKMZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CCCCCn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: QNQKVXJSYLAQJW-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 15730 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.35, ALogP 3.23, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: XMRGQUDUVGRCBS-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 605.59, ALogP 6.06, HBA 7, HBD 0, PSA 90.21, QED 0.19
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in RPMI buffer
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: RMJSDWIAVCAAMH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 381.49, ALogP 4.03, HBA 8, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: GQSJGNQPKLGYJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 395.51, ALogP 4.42, HBA 8, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: VGLSCMPCDPYQTM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 395.51, ALogP 4.06, HBA 8, HBD 1, PSA 71.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ncccc3O)cc2)no1
InChIKey: BGVQPQHIUOTLBT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding affinity to PDGFRalpha
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 395.42, ALogP 3.97, HBA 6, HBD 4, PSA 129.38, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIKey: YRUDYNCGPZHXRB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding affinity to PDGFRalpha
Measurement: Kd = 9.9 nM (pChEMBL 8)
Descriptors: MW 429.48, ALogP 5.42, HBA 5, HBD 3, PSA 109.15, QED 0.4
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: KXYUVZFKXATOCP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.84, ALogP 4.93, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2noc3ccccc23)C1
InChIKey: RECUJGQMLDHPOK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 4.41, HBA 3, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccncc2)C1
InChIKey: GHVKHDJQMCSVLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 3.67, HBA 2, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1
InChIKey: SHOBDCUSXYTMQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.5, ALogP 5.94, HBA 1, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1
InChIKey: FUYOZZGSCQXNCB-VYDXJSESSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human cathepsin H
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(Cl)cc2Cl)C1
InChIKey: MBEXSEUYYAPDIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.32, ALogP 5.26, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)C1
InChIKey: JAJFLSQZGKSQFF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 6.64, HBA 1, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3cccc(Cl)c3)cc2)C1
InChIKey: SFAHBRRRIPXYTB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.97, ALogP 6.27, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccn3)cc2)C1
InChIKey: JQJWBTBQHCLTMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 5.01, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URVWBJYKWNSVGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 179 nM (pChEMBL 6.75)
Descriptors: MW 482.54, ALogP 0.92, HBA 8, HBD 0, PSA 111.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KNAWMKIGAFSGGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: FFYHJRQRUXNJJJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.51, ALogP 1.02, HBA 7, HBD 0, PSA 117.01, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: FFJYERBPBBESEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 458.95, ALogP 1.81, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: HBYUOPZPUFKIMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: SOEFEUAERZUSNF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: GPCKIBUKXJHNOS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Inhibition of RSK4
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
InChIKey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1
InChIKey: QWZQPWUWGYGVOC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells assessed as inhibition of progesterone-induced effect
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 409.88, ALogP 4.13, HBA 6, HBD 1, PSA 85.84, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cl)CC1
InChIKey: SQRJOOHMAHJJTB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 411.86, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2Cl)CC1
InChIKey: JQRLKSBFNGHMGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.85, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIKey: DAHCXLGKBDYGNR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor by radioligand displacement assay
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): COc1cccc(-c2ccccc2CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1
InChIKey: LNCIRKANLWFJFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells assessed as inhibition of progesterone-induced effect
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.9, ALogP 4.54, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3ccc(C)cc3C)cnc21
InChIKey: XLMANSLWCIMZAE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells assessed as inhibition of progesterone-induced effect
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.83, ALogP 3.65, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CC1
InChIKey: ICPCKPPISUAYOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.85, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2Cl)CC1
InChIKey: HIFXMAOMJYCUPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.84, ALogP 4.01, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c12
InChIKey: DXZCXZCCPLYVDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 activity in human MV 3:11 cells by phosphotyrosine cell-based ELISA
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 307.38, ALogP 3.43, HBA 5, HBD 3, PSA 93.61, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
InChIKey: IMNBYLUXBBXZIY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 activity in human MV 3:11 cells by phosphotyrosine cell-based ELISA
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LRJYGHMKTIYPPQ-OMKJIRLASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 624.64, ALogP 8.06, HBA 3, HBD 0, PSA 32.78, QED 0.32
Compound (SMILES): CCc1nn(C)c2ncc(C(=O)NCC3Cc4ccccc4C3)c(Cl)c12
InChIKey: ZMVXFOVZINVXSB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells assessed as inhibition of progesterone-induced effect
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.33, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1
InChIKey: UQDJFCZMYRCYRQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 490.51, ALogP 1.44, HBA 7, HBD 0, PSA 102.45, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)ccc(O)c2F)CC1
InChIKey: OBBOIENHEZGLFT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.48, ALogP 1.14, HBA 7, HBD 1, PSA 113.45, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: WPYHRNTUTPZAKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: LPTXNCIBYRGGBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.5, ALogP 1.15, HBA 6, HBD 0, PSA 93.22, QED 0.73