lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: XZRLHXIFWZKMCO-MRXNPFEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition Assay: Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well into 96-well microtiter plates and cultivated for 24 hours in DMEM cell culture medium containing 10% FCS. The test compound is added to the cells at various concentrations, and the cells are cultivated for 24 hours in the presence of the test compound. The supernatants are collected, and the concentration of amyloid peptide 1-40 is determined using state of the art immunoassay techniques, for example sandwich ELISA, homogenous time-resolved fluorescence (HTRF) immunoassay, or electro-chemiluminescence immunoassay. The potency of the compound is calculated from the percentage of inhibition of amyloid peptide release as a function of the test compound concentration.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.77, ALogP 2.59, HBA 7, HBD 2, PSA 126.28, QED 0.78
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIKey: ZBELDPMWYXDLNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIKey: QSGKPYRFWJINEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 404.28, ALogP 5.26, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIKey: OTKQTETZDVGXBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 379.4, ALogP 3.68, HBA 9, HBD 2, PSA 102.24, QED 0.41
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1
InChIKey: WYEVMOFRKALLJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.42, ALogP 3.96, HBA 8, HBD 2, PSA 93.01, QED 0.42
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4Br)c3c2s1
InChIKey: ZKGOFDAUIALGLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): Cc1cc(Oc2cnc(C)nc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: UJMOODAIQZBRDA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP 3.07, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: HCNDCTPUDCZMLX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.37, ALogP 3.18, HBA 6, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: FVAPHAVJOTYNMT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.64, ALogP 5.01, HBA 7, HBD 4, PSA 131.42, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1
InChIKey: GUEYLTKEGFGDCH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 557.66, ALogP 5.73, HBA 7, HBD 4, PSA 137.41, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: TULDPDLFHDYJMU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 556.67, ALogP 5.01, HBA 7, HBD 4, PSA 131.42, QED 0.25
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: TXWGCUMZODJNKF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.68, ALogP 5.28, HBA 8, HBD 4, PSA 146.64, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: GEDYWUPVBNHAFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 587.68, ALogP 4.65, HBA 8, HBD 4, PSA 146.64, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: DVJRDKAXQCFWKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.7, ALogP 4.68, HBA 7, HBD 4, PSA 131.42, QED 0.24
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: MBSANIMQXDBICP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: RBAHIIPVJVMACF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIKey: GMIZZEXBPRLVIV-SECBINFHSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
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 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VLHLEVKJVUXSNX-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.53, ALogP 4.97, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: HQNQNLPPHFASRT-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: MZECNVZIHKKHMP-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: MGCRXQZEMWZLPL-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: UOEDUDFJERAGOF-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=C1C=CC(=O)N1c1ccncc1
InChIKey: BTSOSPLPKKKCCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellman method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 174.16, ALogP 0.51, HBA 3, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIKey: PBHLCYDKXKGQAQ-YHBQERECSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 575.74, ALogP 4.22, HBA 9, HBD 2, PSA 118.61, QED 0.34
Compound (SMILES): Oc1ccccc1/C=C/c1ccccc1
InChIKey: AYPZAZPOYROADP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/c1ccccc1
InChIKey: FLQOKJWUYDGZIT-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1
InChIKey: XWYXLYCDZKRCAD-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): COc1cc(CCNS(N)(=O)=O)cc(OC)c1OC
InChIKey: XURRVLONLNFQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 290.34, ALogP 0.05, HBA 5, HBD 2, PSA 99.88, QED 0.74
Compound (SMILES): COc1cccc(CCNS(N)(=O)=O)c1OC
InChIKey: IIQNQZNOESPILM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1OC
InChIKey: IJTGKNWTGSAYSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1
InChIKey: QOIDUIPJOJGEDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): COc1ccccc1CCNS(N)(=O)=O
InChIKey: WUOMZEJCDGOXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
InChIKey: BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as reduction of AKT phosphorylation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.54, ALogP 3.17, HBA 9, HBD 1, PSA 118.67, QED 0.49
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3CCCCC3)c1=O)CCCCCC2
InChIKey: IVUOVVRJRKZZQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 358.53, ALogP 4.37, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: SGXKUDSIRVCXTR-IZAXUBKRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C)(C)[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: VPRGZBLRSGAWRB-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 16.13 nM (pChEMBL 7.789999961853027)
Descriptors: MW 368.57, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(C1CCCCC1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBVAETNABFDYAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.48, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(c1ccccc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBPZYWOEGMAJNC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CC[C@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-PHSANKKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: UDIDJCCXFVDPEB-YQQQUEKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 41.77 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.54, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: YLJQVYWTNUVLEP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.51, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: AFKOBULTASCVMS-PMSBKCLSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.57, ALogP 5.21, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: KGUVKPUXAPIJSW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 16.26 nM (pChEMBL 7.789999961853027)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)CCc4ccccc43)CC2)CC1
InChIKey: BEWDVGPOPIFWLH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.54, ALogP 4.65, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1CCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: UWHCRJORVQCFBL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 37.92 nM (pChEMBL 7.420000076293945)
Descriptors: MW 340.51, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: OOLFHBYKMZMHBX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 40.28 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZXXWQHJJTYRVST-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 833, ALogP 1.58, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(N)=O
InChIKey: OOOQPXIKDXSCRA-BVWCKYCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1130.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ONBTXPSIQFFZPI-FBYZWIEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1102.35
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: HKYFTGIURHUTRW-LGXZQHJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1231.51
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: BDZOQFBBMRXVPH-PRJVLWKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1417.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: PLUMIBDAPFTPHI-DDDCEGLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1725.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XTEZWFLMGFMXTK-QBJQTMLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1975.43
Compound (SMILES): N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
InChIKey: NKALKXMQBFLGQI-CMPLNLGQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 376.75, ALogP 3.29, HBA 4, HBD 2, PSA 94.88, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl
InChIKey: IAFNAEGXTKTGHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.2, ALogP 3.99, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
InChIKey: LPXDHIRCWKEQDI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QBXXUIOGPPBTJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) expressed in CHOK1 cells coexpressing Galpha15 assessed as inhibition of agonist-induced response incubated for 60 mins in incubator followed by 15 mins at room temperature by FLIPR assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.96, ALogP 6.07, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QNUVGIFFQGUVAD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: LGHHLNJMNKPPHU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: NAIAJYNMEREGMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.51, ALogP 5.42, HBA 6, HBD 0, PSA 68.71, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: GKSPYGYNVWVOQQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.58, ALogP 6.78, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): Cc1c(Cl)cc(NC(=O)Nc2ccc(OCCCN3CCCCC3)cc2)cc1Cl
InChIKey: MHCPZQVCEMWMCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 436.38, ALogP 6.2, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIKey: YOHPTBKDVIHOCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.45, ALogP 4.86, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1
InChIKey: HSQYVRJHKHVEKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 415.6, ALogP 5.25, HBA 4, HBD 2, PSA 45.76, QED 0.49
Compound (SMILES): O=C(CCCCCCC(=O)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)NO
InChIKey: DCORLUUYPCXZBD-QQXOQPBASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1305.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QOAOLJDIUMCTMF-FTNIFCOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1206.93
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: INQWRMKPKQZIOZ-HOZBKMJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1231.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: NJBAWVLSMORLFD-NEWXAXLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1466.67
Compound (SMILES): NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UBIDQBXUAQEXHG-QXDQPINWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1315
Compound (SMILES): NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXWUDPZQSYWZFQ-HDUUNEDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1059.28
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIKey: NBIFFUUTIJLCTP-LJSWWFPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WRWJIXPKEOGFRL-SVWSIEHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 875.08, ALogP 2.61, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QABZKUPOTSMQRW-CSYVQODNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 903.14, ALogP 3.39, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MAQUSQDHEVVQSF-QVXITYKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 915.15, ALogP 3.48, HBA 9, HBD 6, PSA 206.51, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: FSWZYRBMNOBTEJ-HIUUOTSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 889.11, ALogP 3, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): Cc1cccc(Cl)c1-c1nc2c(=O)[nH]c3cc(-c4ccccc4)ccc3c2[nH]1
InChIKey: QEECLILKOYZESR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.85, ALogP 5.7, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(Cl)cccc3C(F)(F)F)nc12
InChIKey: HRSOWEMVVPAURP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 439.82, ALogP 6.41, HBA 2, HBD 2, PSA 61.54, QED 0.33
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(Cl)cccc3[N+](=O)[O-])nc12
InChIKey: SUERHDHTNGFCPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.82, ALogP 5.3, HBA 4, HBD 2, PSA 104.68, QED 0.31
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: VTGCIWWYBFGGNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 5.53, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)[nH]c(=O)c1nc(-c3c(F)cccc3Cl)[nH]c12
InChIKey: FTNFWJGKFMEIIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)[nH]c(=O)c2nc(-c4c(F)cccc4Cl)[nH]c23)c1
InChIKey: KTVYEQQSGWOYNO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)[nH]c(=O)c2nc(-c4c(F)cccc4Cl)[nH]c23)cc1
InChIKey: YOUUXSOSPBCMRE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3Cl)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: AVUOMYZMGMHQBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: WDFBPYPFEHXVSP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIKey: CMVXSXQKCIEASR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.33, ALogP 5.89, HBA 3, HBD 0, PSA 39.44, QED 0.36
Compound (SMILES): COc1ccccc1Cc1cc2c(C)c(OC)c(C)c(C)c2oc1=O
InChIKey: OCIKJMOYJJXYOY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 338.4, ALogP 4.33, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3)cc2c1C
InChIKey: GWLDYBULTJKXBC-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(O)c(C)c2cc(Cc3ccccc3)c(=O)oc2c1C
InChIKey: IYQVJJRCWZSDNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccc(F)cc3)cc2c1C
InChIKey: SFAFBMCTCOQXBE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 326.37, ALogP 4.46, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1c(O)c(C)c2cc(Cc3ccc(F)cc3)c(=O)oc2c1C
InChIKey: LBDROKKDHALWFK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 312.34, ALogP 4.15, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C
InChIKey: YXEIXPIEHMXGPU-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 322.4, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1ccccc1Cc1cc2c(C)c(O)c(C)c(C)c2oc1=O
InChIKey: YMIVMZWPBGUNRO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: ZROLHBHDLIHEMS-HUUCEWRRSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at GPR55 (unknown origin) expressed in HEK293 cells assessed as LPI-stimulated ERK1/2 phosphorylation
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 286.42, ALogP 4.96, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): O=c1[nH]c2cc(-c3cccc(Cl)c3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: QFQMKJXIFPLCNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: PAWQBUAAGSRLHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): O=c1[nH]c2ccccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: QCEDWPSURNZKTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.73, ALogP 3.72, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: NMAXYWKTMNUWHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.17, ALogP 4.38, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: ZBUKSUSOANBWHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.62, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: DSKHNDVPASXXTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.17, ALogP 4.38, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: JCWUZABSZGZYPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.76, ALogP 4.03, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): CCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: PXZRQATTWSLRPF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 323.78, ALogP 4.29, HBA 2, HBD 2, PSA 61.54, QED 0.58
Compound (SMILES): CCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: ITJZUXOTSQYHCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.81, ALogP 4.68, HBA 2, HBD 2, PSA 61.54, QED 0.57
Compound (SMILES): CCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: FPXKRKAWESOZII-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.84, ALogP 5.07, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): CCCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: JULNGCZCLLQCAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.86, ALogP 5.46, HBA 2, HBD 2, PSA 61.54, QED 0.46