lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3c(=S)n2Cc2ccccc2)cc1
InChIKey: AZRRSIDBHTXFMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 541.64, ALogP 4.1, HBA 9, HBD 2, PSA 150.22, QED 0.11
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC=O
InChIKey: OKBQGRPVSXZFNX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 352.42, ALogP 3.95, HBA 6, HBD 1, PSA 77, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1cccnc1CC
InChIKey: JRYJOYINDXAPDH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 395.49, ALogP 4.52, HBA 6, HBD 2, PSA 89.03, QED 0.61
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC
InChIKey: PIGWQTQWPKNWHF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 381.46, ALogP 4.13, HBA 6, HBD 2, PSA 89.03, QED 0.67
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(N)=O
InChIKey: CFSIKHDUZWFTKM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 367.43, ALogP 3.87, HBA 6, HBD 2, PSA 103.02, QED 0.69
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCCO
InChIKey: NSMYFNIFGQYCJB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 411.49, ALogP 3.49, HBA 7, HBD 3, PSA 109.26, QED 0.52
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccccn1
InChIKey: IQBNYKNSSKHAGO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 458.55, ALogP 5.09, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1cccnc1
InChIKey: PVACDAJIXAMLJH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.55, ALogP 5.09, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccncc1
InChIKey: ZAGWBBAEHUQTNK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 458.55, ALogP 5.09, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccccc1O
InChIKey: GCWBKOZBTHYDAH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 473.56, ALogP 5.4, HBA 7, HBD 3, PSA 109.26, QED 0.31
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1cccc(O)c1
InChIKey: RLVIXVHIIIXZMP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 473.56, ALogP 5.4, HBA 7, HBD 3, PSA 109.26, QED 0.31
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccc(O)cc1
InChIKey: YWEGCCSCIIUVEE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 473.56, ALogP 5.4, HBA 7, HBD 3, PSA 109.26, QED 0.31
Compound (SMILES): CNC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1cccnc1C
InChIKey: ULIBCQGTCHBHOL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.43, ALogP 3.87, HBA 6, HBD 2, PSA 89.03, QED 0.71
Compound (SMILES): CCn1nccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC
InChIKey: BMKXMPKGWHESCK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 370.44, ALogP 3.39, HBA 7, HBD 2, PSA 93.96, QED 0.69
Compound (SMILES): CNC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1c(C)n[nH]c1C
InChIKey: YEYGPCHTBLMDJF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.44, ALogP 3.51, HBA 6, HBD 3, PSA 104.82, QED 0.63
Compound (SMILES): CNC(=O)Nc1ncc(SCc2ccccn2)cc1Oc1cccnc1C
InChIKey: BFVGHCDGWVFTSA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 3093 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.46, ALogP 4.02, HBA 6, HBD 2, PSA 89.03, QED 0.63
Compound (SMILES): CNC(=O)Nc1ncc(SCc2ccccc2)cc1Oc1cccnc1C
InChIKey: IMMMYNDGTLNAJM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 380.47, ALogP 4.62, HBA 5, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): CNC(=O)Nc1ncc(SCCCO)cc1Oc1cccnc1C
InChIKey: MHTIQEWJQGVICA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.43, ALogP 2.8, HBA 6, HBD 3, PSA 96.37, QED 0.53
Compound (SMILES): CNC(=O)Nc1ncc(SCCCOC)cc1Oc1cccnc1C
InChIKey: DEEDZFNFVOWYCU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 362.46, ALogP 3.46, HBA 6, HBD 2, PSA 85.37, QED 0.55
Compound (SMILES): CNC(=O)Nc1ncc(SCC2CCOCC2)cc1Oc1cccnc1C
InChIKey: KBCSVELGNOMACO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.49, ALogP 3.85, HBA 6, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: YCWLFLYOMFXNRF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.51, ALogP 2.59, HBA 5, HBD 2, PSA 105.47, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
InChIKey: OMVOUBZSSLHWBV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in CHO.K1 cells co-mixing the compound and PGD2 by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.52, ALogP 2.74, HBA 6, HBD 2, PSA 114.7, QED 0.5
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O
InChIKey: PVIRIKDEWLWATL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in CHO.K1 cells co-mixing the compound and PGD2 by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 466.56, ALogP 3.37, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc2cnn(C)c12)C(=O)C1CC1
InChIKey: PIHGNZPRKVGQAM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.47, ALogP 4.64, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc2cn(C)nc12)C(=O)C1CC1
InChIKey: NRODNZXKUBOHON-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 459.47, ALogP 4.64, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1
InChIKey: QSCQYNXQLOPYJJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 445.44, ALogP 4.57, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccccc12)C(=O)C1CC1
InChIKey: XURSVQTVTFZLQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.45, ALogP 5.17, HBA 3, HBD 1, PSA 62.54, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1
InChIKey: CZGZFDOOOYDJSX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.44, ALogP 4.57, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1
InChIKey: VSDUXEZKQSDGKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.44, ALogP 4.57, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccccc21)C(=O)C1CC1
InChIKey: HSRJPBZJRGMBHB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.45, ALogP 5.03, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIKey: BUAAXOZBOZWLJY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.44, ALogP 4.43, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1
InChIKey: SSQMGUDUAMUTDO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccncn12)C(=O)C1CC1
InChIKey: ZJMZQFSJLKKBBB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1
InChIKey: DZRJSAVIVKXNHH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: XEVJNZJFNPNRFH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.47, ALogP 3.72, HBA 4, HBD 1, PSA 75.43, QED 0.67
Compound (SMILES): CNC(=O)Nc1ncc(SC2CCOCC2)cc1Oc1cccnc1C
InChIKey: JALZBSKFWWSHNK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 374.47, ALogP 3.6, HBA 6, HBD 2, PSA 85.37, QED 0.83
Compound (SMILES): CNC(=O)Nc1ncc(SC2CCN(C(=O)OC(C)(C)C)CC2)cc1Oc1cccnc1C
InChIKey: GWPGRDSUKXWFFI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.6, ALogP 4.82, HBA 7, HBD 2, PSA 105.68, QED 0.64
Compound (SMILES): CNC(=O)Nc1ncc(SC2CCN(C(C)=O)CC2)cc1Oc1cccnc1C
InChIKey: ZFQFBPPMMBJIKT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 415.52, ALogP 3.43, HBA 6, HBD 2, PSA 96.45, QED 0.78
Compound (SMILES): CNC(=O)Nc1ncc(SC2CCN(S(C)(=O)=O)CC2)cc1Oc1cccnc1C
InChIKey: QEBDWFSFDGBWIT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 451.57, ALogP 2.84, HBA 7, HBD 2, PSA 113.52, QED 0.69
Compound (SMILES): CC(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Oc1ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c1)C2
InChIKey: QSOXJLVLVFTLOY-QZTJIDSGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.55, ALogP 3.16, HBA 7, HBD 0, PSA 94.91, QED 0.68
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4F)c(=O)c3)CC2)nc1
InChIKey: HIJKGVNKHCXAKW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.57, ALogP 3.17, HBA 8, HBD 0, PSA 94.39, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1
InChIKey: OGIAVRWXUPYGGC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.38, ALogP 3.52, HBA 8, HBD 0, PSA 94.39, QED 0.52
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)cnn3C)c2n1
InChIKey: OILHIYUDICSITC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.43, ALogP 3.73, HBA 5, HBD 1, PSA 72.94, QED 0.56
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2c(C)nnc2C)c1
InChIKey: ANPDRIIKKDXHFX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.46, ALogP 3.53, HBA 6, HBD 1, PSA 85.83, QED 0.56
Compound (SMILES): Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2c(C)cnn2CC2CC2)c1
InChIKey: GDJQVMNEEDRUGT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 72.94, QED 0.46
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3C3CC3)c2n1
InChIKey: KHDXCFXYTOEUKJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.92, ALogP 4.44, HBA 6, HBD 1, PSA 85.83, QED 0.48
Compound (SMILES): Cc1nnc(C2CC2)n1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIKey: BNFFSBRTQJTCHO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.44, ALogP 5.38, HBA 5, HBD 1, PSA 72.94, QED 0.38
Compound (SMILES): Cc1nnc(C2CC2)n1Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(F)cc21
InChIKey: ZRSQLNNIMSXTJX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.44, ALogP 5.24, HBA 5, HBD 1, PSA 72.94, QED 0.39
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3Cc3ccccc3)c2n1
InChIKey: NGLFPHQCSSWIRP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.98, ALogP 5.15, HBA 6, HBD 1, PSA 85.83, QED 0.34
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3CCc3ccccc3)c2n1
InChIKey: YBKQORIHYVWHHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500, ALogP 5.35, HBA 6, HBD 1, PSA 85.83, QED 0.31
Compound (SMILES): Cc1noc(C2CC2)c1Cc1cc(F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)cc12
InChIKey: XNWLFEZEXPUZOU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.44, ALogP 6.32, HBA 4, HBD 1, PSA 68.26, QED 0.33
Compound (SMILES): Cc1ccn2c(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3Cc3c(C)noc3C3CC3)c2n1
InChIKey: TXQBIBGEWZIHCA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.46, ALogP 5.72, HBA 5, HBD 1, PSA 80.63, QED 0.39
Compound (SMILES): Cc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)nc12
InChIKey: VSNWUKCJBLFZGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 523.43, ALogP 6.59, HBA 5, HBD 1, PSA 81.15, QED 0.29
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)noc3C3CC3)c2n1
InChIKey: CAHPLJUPJCDVBF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.46, ALogP 4.86, HBA 5, HBD 1, PSA 81.15, QED 0.48
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3Cc3c(C)noc3C3CC3)c2n1
InChIKey: ZTHGWRDUAKBSLY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.46, ALogP 5.74, HBA 5, HBD 1, PSA 81.15, QED 0.39
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3Cc3c(C4CC4)noc3C3CC3)c2n1
InChIKey: DSJVCGJOOAAPJR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.5, ALogP 6.31, HBA 5, HBD 1, PSA 81.15, QED 0.32
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C4CC4)noc3C3CC3)c2n1
InChIKey: BRLNZTKWJHFESP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.95, ALogP 5.95, HBA 5, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: NRBCHFHGWACYAH-JOCHJYFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 442.6, ALogP 4.81, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: NRBCHFHGWACYAH-QFIPXVFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method
Measurement: Ki = 27.05 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.6, ALogP 4.81, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
InChIKey: PMFDRULHDRRWFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 393.4, ALogP 3.53, HBA 6, HBD 2, PSA 108.85, QED 0.39
Compound (SMILES): O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.4, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-QGZVFWFLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: DJVBNZMSHDWOSI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 551, ALogP 4.98, HBA 10, HBD 1, PSA 113.92, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-XNNVEVGKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in Chem-5 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1721.17
Compound (SMILES): NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: RXJSJSZRZCCGNA-JMIUGGIZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.85, ALogP 3.36, HBA 4, HBD 2, PSA 68.23, QED 0.43
Compound (SMILES): NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIKey: YEPRCXGNJDVZIP-JMIUGGIZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.31, ALogP 3.47, HBA 4, HBD 2, PSA 68.23, QED 0.4
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(N)=S)cc1
InChIKey: CNWNCQAAPOYYNZ-JAIQZWGSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.44, ALogP 2.72, HBA 5, HBD 2, PSA 77.46, QED 0.42
Compound (SMILES): S=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccccc1
InChIKey: SOTHXVMXJQFBQJ-MYYYXRDXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 431.95, ALogP 5.51, HBA 4, HBD 2, PSA 54.24, QED 0.25
Compound (SMILES): S=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccccc1
InChIKey: HJTGLOARSHOTKT-MYYYXRDXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 11660 nM (pChEMBL 4.929999828338623)
Descriptors: MW 476.4, ALogP 5.62, HBA 4, HBD 2, PSA 54.24, QED 0.22
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)Nc2ccccc2)cc1
InChIKey: ZMRFZLPILDJSEV-XYGWBWBKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 427.53, ALogP 4.87, HBA 5, HBD 2, PSA 63.47, QED 0.26
Compound (SMILES): O=C1CSC(N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)=N1
InChIKey: PXOYCHIZWKBTTH-FBHDLOMBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 395.88, ALogP 3.75, HBA 6, HBD 1, PSA 71.64, QED 0.54
Compound (SMILES): O=C1CSC(N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)=N1
InChIKey: WFPMYCBPVMDNJN-FBHDLOMBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.33, ALogP 3.85, HBA 6, HBD 1, PSA 71.64, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC2=NC(=O)CS2)cc1
InChIKey: JUCBMIDXALUABN-NHDPSOOVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.46, ALogP 3.1, HBA 7, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): O=C1CS/C(=N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1c1ccccc1
InChIKey: HXBWLGGORIFEFU-JFHWQFGQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 471.97, ALogP 5.66, HBA 6, HBD 0, PSA 62.85, QED 0.28
Compound (SMILES): O=C1CS/C(=N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1c1ccccc1
InChIKey: BLADVKVHODIXOE-JFHWQFGQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 516.42, ALogP 5.77, HBA 6, HBD 0, PSA 62.85, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\SCC(=O)N2c2ccccc2)cc1
InChIKey: PEFXOJDIIDCTNT-CYJDQBSTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.55, ALogP 5.02, HBA 7, HBD 0, PSA 72.08, QED 0.29
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1
InChIKey: CYYWJQYFDAJKLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 439.93, ALogP 4.19, HBA 6, HBD 1, PSA 79.59, QED 0.66
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)S1
InChIKey: XRMMYYXAYFELFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.38, ALogP 4.3, HBA 6, HBD 1, PSA 79.59, QED 0.6
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C2SC(NC(C)=O)=NN2C(C)=O)cc1
InChIKey: ODRWLHLGKCRXIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 435.51, ALogP 3.55, HBA 7, HBD 1, PSA 88.82, QED 0.68
Compound (SMILES): CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1)c1ccccc1
InChIKey: WNEKMGMNGQIUNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 516.03, ALogP 6.11, HBA 6, HBD 0, PSA 70.8, QED 0.33
Compound (SMILES): CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)S1)c1ccccc1
InChIKey: PAYBXDFCBFUINN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 560.48, ALogP 6.22, HBA 6, HBD 0, PSA 70.8, QED 0.3
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C2SC(N(C(C)=O)c3ccccc3)=NN2C(C)=O)cc1
InChIKey: TVAYTPOBVFPTPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 511.61, ALogP 5.47, HBA 7, HBD 0, PSA 80.03, QED 0.36
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: KSKYRXFKNPXFGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 294.36, ALogP 2.24, HBA 6, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccc3[nH]ncc3c2)nc2cnccc12
InChIKey: PTOPXBFSXASLNA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.4, ALogP 2.72, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2cn1
InChIKey: GMLKJSOWCKBKLX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.38, ALogP 1.98, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2c1
InChIKey: RDSJJFGKRCBYRH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.4, ALogP 2.58, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)cc2c1
InChIKey: ICYHTLOSQWNNMN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 329.41, ALogP 3.19, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): NCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12
InChIKey: PCKDJQQSQGGVGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.36, ALogP 2.54, HBA 5, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): NCCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12
InChIKey: OXPOHIHQSLOUFV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.38, ALogP 2.93, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CN1CCN(c2nc(-c3ccc4[nH]ncc4c3)nc3ccccc23)CC1
InChIKey: XLVYXNBKLGHFLJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.42, ALogP 2.92, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
InChIKey: RONPUQMRCFZQLJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
InChIKey: UCNAWAJNRHVNRI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
InChIKey: DDMRLRAWRUJYNZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
InChIKey: VZABYWQCSHQAKX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
InChIKey: VHKSBRCYWXHCJN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nnc2-c2ccccc2)nc1OC
InChIKey: KZINBRKBWMRIRW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
InChIKey: XCQCUCGCJIZYMG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 439.52, ALogP 5.07, HBA 5, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nc3onc(-c4ccccc4)c23)nc1OC
InChIKey: WHZWFYAFOHLVJV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 481.51, ALogP 4.6, HBA 8, HBD 1, PSA 112.26, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2sc(-c3cncc(C)c3)nc2-c2cccc(F)c2)nc1OC
InChIKey: QOVRVPPOUBJAPI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 464.52, ALogP 4.66, HBA 7, HBD 1, PSA 86.23, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2F)nc1OC
InChIKey: UNLHGMHBQYXFKE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 458.49, ALogP 4.6, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)nc1OC
InChIKey: WLCJVFXNGJWJGY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.49, ALogP 4.6, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccn2)nc1OC
InChIKey: FZPFVKGNKBZUEW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cnccn2)nc1OC
InChIKey: OJJNSRCTOROYOQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 442.48, ALogP 3.25, HBA 8, HBD 1, PSA 112.01, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccnnc2)nc1OC
InChIKey: RFGLOWYLXMEGML-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 442.48, ALogP 3.25, HBA 8, HBD 1, PSA 112.01, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cncc(F)c2)nc1OC
InChIKey: UJMDATBPVONIEY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 459.48, ALogP 4, HBA 7, HBD 1, PSA 99.12, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCOCC2)nc1OC
InChIKey: UVTFIBZHHOMFBJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.51, ALogP 2.63, HBA 8, HBD 1, PSA 98.7, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCCC2)nc1OC
InChIKey: PETCVTGFELAAJK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.51, ALogP 3.39, HBA 7, HBD 1, PSA 89.47, QED 0.61