lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1.[Cl-]
InChIKey: GDECEASHMSFVQR-GYZMTDKTSA-N
Target: Laccase (SINGLE PROTEIN), Trametes versicolor
UniProt: O94222
Assay: Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 100 uM epinephrine as substrate preincubated for 30 mins before substrate addition
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 788.2, ALogP 7.37, HBA 9, HBD 4, PSA 144.18, QED 0.04
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(C)C)cc1
InChIKey: DHXKHAXDIKGJKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 477.35, ALogP 4.89, HBA 4, HBD 0, PSA 34.47, QED 0.49
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CNC(=O)CO)cc1
InChIKey: UUGRITXHIRFZNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 507.33, ALogP 3.43, HBA 5, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1Cc1ccc(CNC(=O)CO)cc1
InChIKey: MZXAVKHTGQDLOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.88, ALogP 3.32, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CNC(=O)CO)c1
InChIKey: UIIVHABJXIQXPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 507.33, ALogP 3.43, HBA 5, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)cc1
InChIKey: SVDIZPBCTLXSOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.57, ALogP 3.22, HBA 7, HBD 3, PSA 107.45, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc1
InChIKey: SQBKHFJXBMLBCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.54, ALogP 3.09, HBA 7, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCC(O)CC4)cc3)n2)cc1
InChIKey: MLIKCBALQRTPFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.57, ALogP 3.22, HBA 7, HBD 3, PSA 107.45, QED 0.5
Compound (SMILES): CN1CCN(Cc2cccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)c2)CC1
InChIKey: FACHOPIRQYUOES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.58, ALogP 3.01, HBA 7, HBD 2, PSA 90.46, QED 0.57
Compound (SMILES): Cc1ccn2ncc(C(=O)Nc3ccccc3Cl)c2c1
InChIKey: VJJGZSZKJILZHM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 285.73, ALogP 3.55, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccccc3Cl)cnn2c1
InChIKey: XHCRWAPRQCSELF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 285.73, ALogP 3.55, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2cccc(Cl)c12
InChIKey: GZJVCZJHRJRLBB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.15, ALogP 3.89, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccc(Cl)cc12
InChIKey: OQDMQIQQRYKUIE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.15, ALogP 3.89, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2cc(Cl)ccc12
InChIKey: NTPSXWVHZSAGLD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.15, ALogP 3.89, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): COc1ccn2ncc(C(=O)Nc3ccccc3Cl)c2c1
InChIKey: ASZYETVAMIJHQV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 301.73, ALogP 3.25, HBA 4, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC
InChIKey: RENLCUQBJBLKNG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 415.92, ALogP 4.97, HBA 6, HBD 1, PSA 59.76, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC
InChIKey: KLQBJPKPQBLAOR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 473.6, ALogP 4.11, HBA 8, HBD 1, PSA 93.9, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1OC
InChIKey: VJSJPWFDQKGSJE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.47, ALogP 4.22, HBA 8, HBD 1, PSA 102.9, QED 0.42
Compound (SMILES): N#C/N=C(\NCCCc1ccccc1)NCCCc1c[nH]cn1
InChIKey: AKRPXDOXNZCPCY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing GsalphaS protein by steady-state GTPase assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 1.99, HBA 3, HBD 3, PSA 88.89, QED 0.3
Compound (SMILES): N#C/N=C(\NCCCCc1ccccc1)NCCCc1c[nH]cn1
InChIKey: ZKWGAWHXRZTQPB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing GsalphaS protein by steady-state GTPase assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.43, ALogP 2.38, HBA 3, HBD 3, PSA 88.89, QED 0.29
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc2O1
InChIKey: LETHZUWMSLKXIX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.61, ALogP 3.91, HBA 5, HBD 2, PSA 87.32, QED 0.6
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc21
InChIKey: ZYVXMBZAPDQCJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.57, ALogP 2.64, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1
InChIKey: OSRBIQHRPHNLEN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.6, ALogP 3.93, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): CN1CCN(Cc2ccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)cc2)CC1
InChIKey: RISBISCHGLDTQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.58, ALogP 3.01, HBA 7, HBD 2, PSA 90.46, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1
InChIKey: NPIJYPKOHBKMAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.61, ALogP 2.49, HBA 8, HBD 2, PSA 121.36, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DRZIYEHEFJCBRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.51, ALogP 3.1, HBA 7, HBD 2, PSA 96.45, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)cc1
InChIKey: SNCROWOTWGUING-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.54, ALogP 3.22, HBA 7, HBD 3, PSA 107.45, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2[125I])cc1
InChIKey: WGIPGQAPFNVWIX-XXFZXMJFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor at 10 uM by scintillation counting
Measurement: Ki = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 527.37, ALogP 4.15, HBA 6, HBD 1, PSA 83.18, QED 0.5
Compound (SMILES): O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: RKHASFKRFZMOOJ-RBBKRZOGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.91, ALogP 4.3, HBA 3, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@@H]1c1ccccc1
InChIKey: RKHASFKRFZMOOJ-IRLDBZIGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 427.91, ALogP 4.3, HBA 3, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YWBCNIJJVTZVDX-KBPBESRZSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 405.48, ALogP -0.64, HBA 5, HBD 6, PSA 160.17, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccc(-c3ccccc3)cc12
InChIKey: UHIOXDRSXMCQPL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 347.81, ALogP 4.91, HBA 3, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): CN(C)c1ccn2ncc(C(=O)Nc3ccccc3Cl)c2c1
InChIKey: FNTMLKZFZSPRGA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 314.78, ALogP 3.31, HBA 4, HBD 1, PSA 49.64, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccc(-n3cccc3)cc12
InChIKey: ZABSTLOUKWTRLB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.78, ALogP 4.03, HBA 4, HBD 1, PSA 51.33, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccc(N3CCOCC3)cc12
InChIKey: PSCACEQSPGJTBE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.81, ALogP 3.08, HBA 5, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccc(N3CCCCC3)cc12
InChIKey: PFALDTPRRXJEOO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.84, ALogP 4.23, HBA 4, HBD 1, PSA 49.64, QED 0.77
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC
InChIKey: YMMLLSRPFOPFHZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 465.47, ALogP 5.21, HBA 7, HBD 1, PSA 68.99, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(C)=O)ccc4o3)CC2)ccc1OC
InChIKey: XOEOXYIMADHJLD-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.53, ALogP 4.27, HBA 7, HBD 2, PSA 88.86, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1OC
InChIKey: RMRBRTBXJMVAPE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 488.61, ALogP 3.56, HBA 8, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): N#C/N=C(/NCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: AAOBJKVPHPJNIH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing GsalphaS protein by steady-state GTPase assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.45, ALogP 2.15, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCCc1ccccc1
InChIKey: LCJIVFNCQGPKLP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.43, ALogP 2.38, HBA 3, HBD 3, PSA 88.89, QED 0.29
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCc1ccccc1
InChIKey: OYSPQBLWSYBOCR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.41, ALogP 1.99, HBA 3, HBD 3, PSA 88.89, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCNCC2)c1ccc(N2CCOCC2)nc1
InChIKey: WNSXZWVIMFBNRJ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.49, ALogP 1.41, HBA 6, HBD 2, PSA 83.56, QED 0.82
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N(C)c2ccc3c(c2)CCNCC3)cc1
InChIKey: SGLMFGBDIMRDPW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.53, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCOCC2)nc1)c1ccc2c(c1)CCNCC2
InChIKey: JIHQBOBNQZCPBU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.49, ALogP 1.41, HBA 6, HBD 2, PSA 83.56, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)CCNCC2)c1ccc(N2CCOCC2)nc1
InChIKey: DIXPUJYHGIQDPR-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.44, ALogP 1.86, HBA 5, HBD 2, PSA 66.49, QED 0.88
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc2c(c1)CCNCC2
InChIKey: DRNIAPGHNSFOCQ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.44, ALogP 1.86, HBA 5, HBD 2, PSA 66.49, QED 0.88
Compound (SMILES): N#CCNC(=O)c1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: DKSMHPPLVBSAQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: FGDRZTODQLVQGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): N#CCNCc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: MJIQGRRGRNUPCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 400.49, ALogP 3.34, HBA 7, HBD 2, PSA 86.1, QED 0.46
Compound (SMILES): N#CCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RFPTXMLFYMYJSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@H]1c1ccccc1
InChIKey: LXKHVQYMYLBFCC-UZLBHIALSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.94, ALogP 4.36, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cccc(Cl)c3)s2)C[C@@H]1c1ccccc1
InChIKey: JOVDEAHLRNWDIH-UZLBHIALSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 433.94, ALogP 4.36, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C[C@@H]1c1ccccc1
InChIKey: NNOZBVKNPNHPKF-KUHUBIRLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.93, ALogP 3.75, HBA 5, HBD 2, PSA 96.36, QED 0.62
Compound (SMILES): O=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1c1ccccc1
InChIKey: RZNLKLDILSYSNA-DYVFJYSZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.9, ALogP 2.88, HBA 6, HBD 2, PSA 101.29, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: MYUHETNBYZKEGD-MIMYLULJSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 303.43, ALogP 0.07, HBA 4, HBD 4, PSA 101.29, QED 0.48
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: STOSWQQWXAYMDC-SCVCMEIPSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.46, ALogP 0.46, HBA 4, HBD 4, PSA 101.29, QED 0.46
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(N)=O
InChIKey: FLVCFLJEVZGEKC-KBPBESRZSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.49, ALogP -0.26, HBA 5, HBD 5, PSA 127.31, QED 0.27
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O
InChIKey: UGIKNUKMHYPTKJ-KBPBESRZSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 382.49, ALogP -0.55, HBA 6, HBD 6, PSA 147.54, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O
InChIKey: YQDPQKFAQMPBML-STQMWFEESA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.5, ALogP -1.42, HBA 6, HBD 8, PSA 183.42, QED 0.1
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS
InChIKey: CUECCDVQHUZATN-IRXDYDNUSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.49, ALogP 0.56, HBA 5, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS
InChIKey: WQPDVNOXADVMHD-OALUTQOASA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.53, ALogP 1.04, HBA 5, HBD 6, PSA 137.31, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccc(OCc3ccccc3)cc12
InChIKey: UYOQRNSCWIITKH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.83, ALogP 4.82, HBA 4, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1Cl)c1noc2ccccc12
InChIKey: BRRQXQHULRURAR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 272.69, ALogP 3.73, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1Cl)c1n[nH]c2ccccc12
InChIKey: OOFRWLRRQQMZSP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Cl)c1nnn2ccccc12
InChIKey: SGZJTQVMZSIZMJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.7, ALogP 2.64, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC
InChIKey: GWSJPOPJXLJSLF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 495, ALogP 3.61, HBA 8, HBD 2, PSA 119.92, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cccnc4o3)CC2)ccc1OC
InChIKey: IBCKNQJBULJTIJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccncc4o3)CC2)ccc1OC
InChIKey: ASUPXZZZUXUWIR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ncccc4o3)CC2)ccc1OC
InChIKey: ZQXUOWFYPAHSFN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4[nH]3)CC2)ccc1OC
InChIKey: MSZPPOFTOFRJJR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.49, ALogP 4.05, HBA 5, HBD 2, PSA 62.41, QED 0.65
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: DHHDEHNHEBYRPQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 342.47, ALogP 2.54, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): CN(C(=O)c1ccc(N2CCOCC2)nc1)c1ccc2c(c1)CCNCC2
InChIKey: VPVUZIRMFIXOHA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.47, ALogP 1.88, HBA 5, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): CN(Cc1ccc2c(c1)CCNCC2)C(=O)c1ccc(N2CCOCC2)nc1
InChIKey: PMSBGJYGMRMJFN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.49, ALogP 1.88, HBA 5, HBD 1, PSA 57.7, QED 0.88
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(N2CCOCC2)nc1
InChIKey: JHFOAJJQKIXOJU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.51, ALogP 1.58, HBA 6, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1
InChIKey: MTCMNJMYZJEHTM-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.52, ALogP 3.69, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccccc1
InChIKey: ICKFLQAGATZMFM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.41, ALogP 2.35, HBA 3, HBD 1, PSA 46.17, QED 0.95
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PDPLYQGIOLHNRW-LEEJNGLHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 786.93, ALogP 1.41, HBA 9, HBD 7, PSA 240.15, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HBTKHGJMLKXJGS-XZUOCMGYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 796.97, ALogP 2.69, HBA 8, HBD 6, PSA 211.47, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: QDRSFSCJGCLRQY-JEJWZYELSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 795.94, ALogP 2.3, HBA 8, HBD 8, PSA 236.05, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: IRVWFEPKJPEGIM-KBCQHTJQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 756.9, ALogP 1.82, HBA 8, HBD 7, PSA 220.26, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: HQEOEKZNWMXPAE-UQWHTAPSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 770.93, ALogP 2.06, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: KWZDTHCITDNKGD-LBVVFWMFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 809.96, ALogP 2.54, HBA 8, HBD 8, PSA 236.05, QED 0.07
Compound (SMILES): CCCC[C@@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](C)CC
InChIKey: LABMEDHNXNWFBJ-ZFSWLMJESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 784.96, ALogP 2.74, HBA 8, HBD 7, PSA 220.26, QED 0.09
Compound (SMILES): CCCC[C@@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](C)CC
InChIKey: FYNOOCOLTPIGMJ-CNCKBNBHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 823.99, ALogP 3.22, HBA 8, HBD 8, PSA 236.05, QED 0.07
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: MXJAVUJFDFNLLJ-PTQLHCGHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 788.95, ALogP 1.72, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Biochemical Binding Assay: Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the binding affinity and inhibition activities of CYT-0387 to Type-I BMPR-kinases (ALK2, ALK3, and ALK6) were conducted. Transforming growth factor beta receptor 1 (TGFBR1, ALK5) was used as a control to determine the selectivity to Type-I BMPR-kinases.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N
InChIKey: HFNYDUGXJCRIRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.5, ALogP 3.29, HBA 7, HBD 2, PSA 103.17, QED 0.58
Compound (SMILES): COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N
InChIKey: OGYJYBMWSHOXRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.5, ALogP 2.99, HBA 8, HBD 2, PSA 112.4, QED 0.54
Compound (SMILES): CC(C)(C#N)NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: XRZVCGWERZVRNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 442.52, ALogP 3.76, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: GEQMZNSGLWFPPU-NHCUHLMSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.97, ALogP 4.53, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: AHXGZLJBINZPQZ-DYHNYNMBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.97, ALogP 4.6, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): C[C@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: AHXGZLJBINZPQZ-NQZBTDCJSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.97, ALogP 4.6, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: INKBIYCOCZFJON-QZTJIDSGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.93, ALogP 3.05, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: GRSFKJZRDUZQPW-ONUMYQOESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant aggrecanase 1 after 150 mins by fluorescence plate reader
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.93, ALogP 3.12, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(C)(C)C(=O)O5)[C@@H]3CC[C@@H]12
InChIKey: LFEBTWSCLAPHNR-ADUFETQJSA-N
Target: 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P56937
Assay: Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol after 7 hrs
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.59, ALogP 4.95, HBA 3, HBD 0, PSA 46.61, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(N)=O
InChIKey: XBTRTKBMVVPYNG-JSGCOSHPSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 337.44, ALogP 0.27, HBA 4, HBD 4, PSA 101.29, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O
InChIKey: WRHJFFOISOHSTM-JSGCOSHPSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 353.44, ALogP -0.02, HBA 5, HBD 5, PSA 121.52, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O
InChIKey: TVAXAXOWLJJGBA-KBPBESRZSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 367.47, ALogP 0.37, HBA 5, HBD 5, PSA 121.52, QED 0.4
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS
InChIKey: WXTZXEZIFDSMAS-QWRGUYRKSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 369.4, ALogP -1.21, HBA 6, HBD 6, PSA 158.82, QED 0.3
Compound (SMILES): CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O
InChIKey: WXPFEUZSXYUAAH-KBPBESRZSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 381.45, ALogP -0.31, HBA 6, HBD 5, PSA 138.59, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccncc12
InChIKey: RDDQTDGRUCZTOW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 272.7, ALogP 2.64, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccccn12
InChIKey: JSSQMMQMSYMBTO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.71, ALogP 3.24, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(-c3ccccc3)cn12
InChIKey: HEAMMOPNKRHYGX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 347.81, ALogP 4.91, HBA 3, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(N3CCCCC3)cn12
InChIKey: PAPLYPMKGDNISY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 354.84, ALogP 4.23, HBA 4, HBD 1, PSA 49.64, QED 0.77
Compound (SMILES): CCNc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: YVXMFUHTLHNJGZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.49, ALogP 4.34, HBA 6, HBD 2, PSA 62.56, QED 0.64
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cnc1OC
InChIKey: DHMZIVVRKKMROM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCCc1ccccn1
InChIKey: PGKDLJHDJQXSHU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.42, ALogP 1.78, HBA 4, HBD 3, PSA 101.78, QED 0.28
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCCc1cccnc1
InChIKey: XJHMPWJJUJEWNO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.42, ALogP 1.78, HBA 4, HBD 3, PSA 101.78, QED 0.28
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCCc1ccncc1
InChIKey: VDQXTAAYTDBOTM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 325.42, ALogP 1.78, HBA 4, HBD 3, PSA 101.78, QED 0.28
Compound (SMILES): CC(CCN/C(=N\C#N)NCCCCc1c[nH]cn1)c1ccccc1
InChIKey: NQQWDTFCJAJWQW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.46, ALogP 2.94, HBA 3, HBD 3, PSA 88.89, QED 0.28