lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-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 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-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 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 23690.3 nM (pChEMBL 4.619999885559082)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-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 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=c1cccc2n1CC13CNCC21C3
InChIKey: BCKYGOTUAXRCJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR in IMR32 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 188.23, ALogP 0.09, HBA 3, HBD 1, PSA 34.03, QED 0.63
Compound (SMILES): O=c1cccc2n1CC1CNCC21
InChIKey: CXOGMMQKRNROKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR in IMR32 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 176.22, ALogP 0.16, HBA 3, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)nc2)n1
InChIKey: AZBMSTQSHHAVDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.91, HBA 6, HBD 1, PSA 98.34, QED 0.68
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)n1C
InChIKey: TXIGMVAVHVXLQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 5.34, HBA 4, HBD 1, PSA 75.25, QED 0.58
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: XRKSOXBAHSPUBD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 5.46, HBA 5, HBD 1, PSA 83.21, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: DIRDEJWHHBAMET-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.63, ALogP 7.2, HBA 3, HBD 1, PSA 56.13, QED 0.36
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1
InChIKey: YXGGOPZGTQGTIL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.45, ALogP 4.6, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): COc1ccc(Nc2snc(SCc3ccc(Cl)cc3)c2C(N)=O)cn1
InChIKey: OYVOITSEETVYOR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 406.92, ALogP 4.33, HBA 7, HBD 2, PSA 90.13, QED 0.57
Compound (SMILES): CC(C)NC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: FUMMGQDTUATFOU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 359.51, ALogP 3.42, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: ROLRJBPCSPNHSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.5, ALogP 2.26, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)cn2)n1
InChIKey: DNEWRWUHAVFNJE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.32, HBA 5, HBD 1, PSA 89.11, QED 0.67
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cn2)n1
InChIKey: MPJNTMGLPUJHMF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.41, ALogP 4.87, HBA 5, HBD 1, PSA 89.11, QED 0.61
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C)c(Cl)c2)n1
InChIKey: UHRJSAKDHQPMAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 4.56, HBA 6, HBD 1, PSA 98.34, QED 0.62
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: LRXBKNKHXCYFNS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 5.46, HBA 5, HBD 1, PSA 83.21, QED 0.56
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nc(C)c(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: NSRYEUXNVMVKLS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 5.77, HBA 5, HBD 1, PSA 83.21, QED 0.52
Compound (SMILES): O=C(CNC1(c2ccc(-c3c(Cl)cccc3Cl)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: FFJIQQUKMRHXIF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 574.96, ALogP 7.91, HBA 3, HBD 2, PSA 44.37, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCc3nc4c(Cl)c(F)ccc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: RAPFUDAFTSNEIN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 563.12, ALogP 8.52, HBA 3, HBD 1, PSA 55.71, QED 0.21
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCc3nc4c(Cl)cc(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: GAWJZFWFWAJWRF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 579.58, ALogP 9.04, HBA 3, HBD 1, PSA 55.71, QED 0.2
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCc3nc4cc(C(F)(F)F)c(F)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: XVDPLVQVGSHOLM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 596.67, ALogP 8.89, HBA 3, HBD 1, PSA 55.71, QED 0.18
Compound (SMILES): N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)c1
InChIKey: JFMIBDAAZFALFW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 608.12, ALogP 7.77, HBA 5, HBD 2, PSA 94.04, QED 0.19
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: GARZZFWBMOGTDT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CNC(=O)Nc1snc(SC2CCCc3ccccc32)c1C(N)=O
InChIKey: LHKRNWZSFJYSNE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.48, ALogP 3.16, HBA 5, HBD 3, PSA 97.11, QED 0.78
Compound (SMILES): NC(=O)Nc1snc(SC2CCCCc3ccccc32)c1C(N)=O
InChIKey: ZATWYMPHUYHZKA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 362.48, ALogP 3.29, HBA 5, HBD 3, PSA 111.1, QED 0.72
Compound (SMILES): NC(=O)Nc1snc(S[C@@H]2CCCCc3ccccc32)c1C(N)=O
InChIKey: ZATWYMPHUYHZKA-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 362.48, ALogP 3.29, HBA 5, HBD 3, PSA 111.1, QED 0.72
Compound (SMILES): CCN1CCCc2cccc(OCCCN3CCCCC3)c21
InChIKey: WMMFRAYLJTXUQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 302.46, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: KEJJHXOCVWEEKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 316.45, ALogP 2.85, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OLMPAYQFDVALIH-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.44, ALogP 3.82, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCCC4CCCCC4)no3)cc12
InChIKey: KDGLQHGPQIQPSJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 380.54, ALogP 5.23, HBA 4, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)nc2)n1
InChIKey: SWTQAFJPNKNETR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at S1P2 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.32, HBA 5, HBD 1, PSA 89.11, QED 0.67
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)c(Cl)c2)n1
InChIKey: RZYDSGOZSVUMSW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 455.82, ALogP 5.11, HBA 6, HBD 1, PSA 98.34, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCNCC3)cc2)c1
InChIKey: WBKWYXGKFKATLZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.51, ALogP 5.54, HBA 3, HBD 2, PSA 64.92, QED 0.52
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(SC(C)C)cc2)s1
InChIKey: HHBBKIQALJAXAL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.5, ALogP 4.31, HBA 5, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(NC(C)C)cc2)s1
InChIKey: KJNSCOGWEATUMZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.45, ALogP 3.63, HBA 5, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(C(C)C)cc2)s1
InChIKey: CRFCLEJUCYEXTF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.44, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CC(C)(C)COC(=O)CC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: DATAZFQRJUJYCR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.34, ALogP 3, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1
InChIKey: AIXMJTYHQHQJLU-SNVBAGLBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 235.24, ALogP 1.45, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: JMMPSIYIASBLJI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 2162 nM (pChEMBL 5.670000076293945)
Descriptors: MW 574.96, ALogP 7.91, HBA 3, HBD 2, PSA 44.37, QED 0.3
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)nc2)s1
InChIKey: QPXMQCGKRVCMDA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 345.42, ALogP 2.99, HBA 6, HBD 1, PSA 73.34, QED 0.84
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Sc2ccc(OC(C)C)cc2)s1
InChIKey: QITHKHDNMMBPIG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.5, ALogP 3.96, HBA 5, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1cccnc1
InChIKey: NTMHCRKKNMVCAH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.89, ALogP 4.33, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCCC#N)ccc3N2)c(O)c2cccnc21
InChIKey: SHZGGQLSBNQZLM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 603.64, ALogP 2.01, HBA 12, HBD 4, PSA 221.94, QED 0.26
Compound (SMILES): CCN1CCCc2c(OCCCN3CCCCC3)cccc21
InChIKey: BYJGBBWQIOQRQC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 302.46, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NN4CCCCC4)ccc3N2)c(O)c2cccnc21
InChIKey: PGXWPATVBAGDNX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 589.7, ALogP 2.36, HBA 10, HBD 4, PSA 175.09, QED 0.31
Compound (SMILES): COC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OLMPAYQFDVALIH-CYBMUJFWSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.44, ALogP 3.82, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): CC(=O)NC(C)C#Cc1ccc(Oc2ccc(OC(C)C)cc2)cc1
InChIKey: KQDZHDLHJAFDCZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.42, ALogP 4.14, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccnc21
InChIKey: GEATWBBNAXBKPV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.58, ALogP 2.08, HBA 9, HBD 3, PSA 159.82, QED 0.46
Compound (SMILES): O=C(CNC1(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: DXZCQJLJSTXNQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 574.96, ALogP 7.91, HBA 3, HBD 2, PSA 44.37, QED 0.3
Compound (SMILES): CCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: XNBFIYZPJDNHMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 522.49, ALogP 1.72, HBA 11, HBD 3, PSA 175.37, QED 0.35
Compound (SMILES): Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)[C@H](N)CO)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: LNWXGYVVZJDLCP-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 481.44, ALogP -0.3, HBA 11, HBD 5, PSA 195.32, QED 0.3
Compound (SMILES): NC(=O)c1c(SCC2CCCCC2)nsc1Nc1cccnc1
InChIKey: NMUIYMCYQWYFCA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.5, ALogP 4.05, HBA 6, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): CCN1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: BTYIICKAVAGCHM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 316.49, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): c1ccc(CN2CCCc3cc(OCCCN4CCCCC4)ccc3C2)cc1
InChIKey: WLZCWYNNWAEWJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 378.56, ALogP 4.89, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=C(CNC1(c2ccc(-c3cc(F)cc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: NUSNPTQIBDKHCJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.05, ALogP 6.89, HBA 3, HBD 2, PSA 44.37, QED 0.34
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccccn1
InChIKey: AARWOJHWGOYIRM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.89, ALogP 4.33, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccncc1
InChIKey: SVAHIJWZHJDMBM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.89, ALogP 4.33, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: MGHVKDXRIBJWRN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 596.69, ALogP 3.16, HBA 9, HBD 4, PSA 171.85, QED 0.23
Compound (SMILES): CC(C)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: YWXFWUFVVULXNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 330.52, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CC(C)NC(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: ZSWBEXROVVAQGI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.54, ALogP 3.81, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): O=C(CNC1(c2ccc(-c3cc(Cl)ccc3Cl)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: XSMSPJMYCSYEIY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 574.96, ALogP 7.91, HBA 3, HBD 2, PSA 44.37, QED 0.3
Compound (SMILES): CCCCOC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: DZAWJANOIFAQBD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 277.32, ALogP 2.62, HBA 5, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCNC2
InChIKey: AZOMSTRHULOYPT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 274.41, ALogP 2.59, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: KEECVFYIAQVONM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 366.53, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CCN1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: XCDYOQOTPFDKPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 316.49, ALogP 3.36, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCN3CCOCC3)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: NCAQNCOMJJVZLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 535.53, ALogP 1.1, HBA 11, HBD 3, PSA 161.54, QED 0.38
Compound (SMILES): Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCC(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KGHKTEALHPGTKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 494.44, ALogP 1.24, HBA 10, HBD 4, PSA 186.37, QED 0.35
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCCC1)CC2
InChIKey: HJFBPLBJEWOADA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 384.61, ALogP 4.92, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: YWTBGJGMTBHQTM-IBGZPJMESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of myristoylated wild type AKT2 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.48, ALogP 4.36, HBA 4, HBD 3, PSA 92.61, QED 0.4
Compound (SMILES): O=C1C=C2c3ccc(O)cc3CC2(Cc2ccccc2)CC1
InChIKey: FLKSTEUOWNNODQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 3.92, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(C)CCC1=O
InChIKey: GGVJORATKHOAJL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 228.29, ALogP 3.09, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: CTVBRXVCIHSNGN-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.59, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.6
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4nc(Cl)ccc4n3)CC2)cc1
InChIKey: AGMWTWZTMQSDHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 362.26, ALogP 3.36, HBA 5, HBD 0, PSA 36.67, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(Br)c3n2)CC1
InChIKey: BSDZATNMASVMIK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.33, ALogP 3.74, HBA 5, HBD 0, PSA 33.01, QED 0.65
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: MYXSLNKSJWBHRW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 4.39, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: HDCICPRPCFHBGD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 242.32, ALogP 3.48, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCCC12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: UXHYZGZHMBOLKB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 256.34, ALogP 3.87, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(C(C)C)CCC1=O
InChIKey: MBDRSPSBVPDEDE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.35, ALogP 3.73, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): N#CC1=C2c3ccc(O)cc3CC2(c2ccccc2)CCC1=O
InChIKey: OFYSBBHTMBIDCP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 301.35, ALogP 3.53, HBA 3, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: MSXFMUNHKYUABW-FJKIDYPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.66, ALogP 2.67, HBA 6, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(C)=O)C2=O)CC1
InChIKey: GKLSRXWQPMCFDA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.5, ALogP 0.86, HBA 6, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4ccncc4n3)CC2)cc1
InChIKey: GHAOYUDOVIKTMJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4cccnc4n3)CC2)cc1
InChIKey: RISVNNDOXVACCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(I)c3n2)CC1
InChIKey: KESPBTDDQDBERC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.33, ALogP 3.58, HBA 5, HBD 0, PSA 33.01, QED 0.56
Compound (SMILES): Cc1cc(CCCCCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: NKSKKQUVMKMSNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 6.95, HBA 4, HBD 1, PSA 76.22, QED 0.37
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(F)c2)n1
InChIKey: RGRPJHZDSBBQRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.41, ALogP 4.66, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1
InChIKey: TXCGMRVPXUBHAL-NCELDCMTSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human GAL3
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.34, ALogP 5.5, HBA 2, HBD 0, PSA 32.67, QED 0.59
Compound (SMILES): CC(C)(Cc1ncc[nH]1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: XKJFSQKYOGSARJ-RBQQCVMASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 520.64, ALogP 5.21, HBA 5, HBD 4, PSA 121.71, QED 0.21
Compound (SMILES): CCCCC12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: BLNDUDURVVLSLJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(CC(C)C)CCC1=O
InChIKey: HGRQEWVLSIZBSV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.37, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCCCCC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: WFANMPSCHUWTME-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CS(=O)(=O)N1CCC(C(CCC(=O)Nc2ccc(F)c(F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: HHXVOPHNZVITID-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.63, ALogP 5.68, HBA 4, HBD 1, PSA 90.27, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=S)NCc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: YYGQNLDZRDFHQH-GIIGEWEBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.5, ALogP 1.29, HBA 4, HBD 4, PSA 82.62, QED 0.55