lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: YZAAXAWPNUWNKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: KJZOQUBRACKVFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.81, ALogP 5.1, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: RRCCIDQPUXDUMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.82, ALogP 4.67, HBA 6, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: KFBFNFWYBBFFDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.91, ALogP 4.37, HBA 7, HBD 2, PSA 113.52, QED 0.39
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: FWRFIFBHBDJVET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 456.82, ALogP 5.86, HBA 6, HBD 2, PSA 88.61, QED 0.33
Compound (SMILES): Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: SHYCQJRIHDQKDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.98, ALogP 4.68, HBA 8, HBD 2, PSA 101.08, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5nnc[nH]5)cccc4c4cnccc34)c(Cl)c2)CC1
InChIKey: QOXRIMBHHVXCFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.97, ALogP 4.72, HBA 7, HBD 2, PSA 85.86, QED 0.37
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
InChIKey: LFYPPNJBUXJRMO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin) incubated for 40 mins by scintillation counting analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 456.53, ALogP 4.07, HBA 8, HBD 3, PSA 104.44, QED 0.32
Compound (SMILES): CC(C)(C)CCNc1cc(N[C@H]2CCNC2)ncn1
InChIKey: ZELKFGCESYLZNT-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): CN1CCN(c2cc(NCCC(C)(C)C)ncn2)CC1
InChIKey: DLKAQKCVCFAVIS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CNC1CN(c2cc(NCC(C)(C)C)nc(N)n2)C1
InChIKey: DYHGRCCPOJIRHJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 264.38, ALogP 0.92, HBA 6, HBD 3, PSA 79.1, QED 0.75
Compound (SMILES): CNC1CN(c2cc(NCCC(C)(C)C)nc(N)n2)C1
InChIKey: SUCIUIKQEGHDNX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 278.4, ALogP 1.31, HBA 6, HBD 3, PSA 79.1, QED 0.75
Compound (SMILES): CNC1CN(c2cc(NCc3cccc(F)c3)nc(N)n2)C1
InChIKey: FYTAYYAHRNTWSO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 302.36, ALogP 1.22, HBA 6, HBD 3, PSA 79.1, QED 0.77
Compound (SMILES): CNC1CN(c2cc(N)nc(NCC3CC3)n2)C1
InChIKey: YXOUWCCLAZWGFC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 248.33, ALogP 0.29, HBA 6, HBD 3, PSA 79.1, QED 0.69
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): NC(=O)c1cn(Cc2cc(Br)c(Br)c(Br)c2)nn1
InChIKey: LFBACDLGCJVAMX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD in rat hepatocytes assessed as conversion of [14C]-stearic acid to [14C]-oleic acid preincubated for 15 mins measured after 1 hrs by scintillation counting
Measurement: IC50 = 10106 nM (pChEMBL 5)
Descriptors: MW 438.9, ALogP 2.71, HBA 4, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): O=C(O)Cn1nnc(-c2cncc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)c2)n1
InChIKey: KFLRCBGJPSBTOG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD in rat hepatocytes assessed as conversion of [14C]-stearic acid to [14C]-oleic acid preincubated for 15 mins measured after 1 hrs by scintillation counting
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 599.04, ALogP 3.41, HBA 9, HBD 1, PSA 124.5, QED 0.33
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)s2)n1
InChIKey: DHDAGMWGKYGOPO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD in rat hepatocytes assessed as conversion of [14C]-stearic acid to [14C]-oleic acid preincubated for 15 mins measured after 1 hrs by scintillation counting
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 471.72, ALogP 3.15, HBA 10, HBD 1, PSA 124.5, QED 0.43
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)no2)n1
InChIKey: LJQRHSWVZIQKSQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD in rat hepatocytes assessed as conversion of [14C]-stearic acid to [14C]-oleic acid preincubated for 15 mins measured after 1 hrs by scintillation counting
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 589, ALogP 3.01, HBA 10, HBD 1, PSA 137.64, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP assessed as increase in amyloid beta-38 secretion after 22 hrs
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIKey: CMJQQIIRCOMFNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.96, ALogP 5.94, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1cc(N(Cc2ccccc2)c2nc(C)c(Cc3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: IJCMEVCTKCCZMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.08, ALogP 7.54, HBA 6, HBD 0, PSA 43.18, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc(C(O)c3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: DTFPEQAXIJBRKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.93, ALogP 5.12, HBA 7, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(C(C)(C)c3ccc(Cl)cc3)cs2)ccc1-n1cnc(C)c1
InChIKey: BLBGLDVPNBJPGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.98, ALogP 6.37, HBA 6, HBD 1, PSA 51.97, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIKey: WVWJNRQKNPFRGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.33, ALogP 5.51, HBA 6, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)c(OC)c2)n1
InChIKey: FECLNDAIKILJAX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.35, ALogP 5.52, HBA 7, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)cc2)n1
InChIKey: GDEPVUVIBMMPRS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.35, ALogP 5.82, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: IILXHJHOJNRNFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.38, ALogP 5.83, HBA 7, HBD 1, PSA 61.2, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)cn1
InChIKey: IGZIDVMYUOUZCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.52, ALogP 5.85, HBA 5, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2F)cn1
InChIKey: QYUHVBYDLCRTAW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.51, ALogP 5.99, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: VFSGAZRYSCNFDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.55, ALogP 5.86, HBA 6, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2O)cn1
InChIKey: NMEDFVVNIWNBMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.52, ALogP 5.55, HBA 6, HBD 2, PSA 62.97, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C#N)cn1
InChIKey: JKQKZAGRTPPFMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.53, ALogP 5.72, HBA 6, HBD 1, PSA 66.53, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1
InChIKey: SUEFYOULMNCZTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.55, ALogP 6.16, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1
InChIKey: PFQWGJQJDPLXOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.97, ALogP 6.5, HBA 5, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1
InChIKey: GXSBCRAZHCYUOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 454.52, ALogP 6.87, HBA 5, HBD 1, PSA 42.74, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)o1
InChIKey: RDTBCENVWRYVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.53, ALogP 6.33, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nc(C)no1
InChIKey: BNPXUXWEQBYHQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3431 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1
InChIKey: VGHUJEFEILOOKQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnn(C)c1
InChIKey: PYFJTKHXSSJANR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.55, ALogP 5.76, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)s1
InChIKey: VDFJAGJWYNXAEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.6, ALogP 6.8, HBA 6, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1sc(C)nc1C
InChIKey: SDURVYPKHDBFKT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.63, ALogP 7.1, HBA 6, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1C#N
InChIKey: IEXQJJHEJSWUMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3358 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.47, ALogP 5.24, HBA 5, HBD 1, PSA 57.94, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: SCADVQHRRKSBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.51, ALogP 6.32, HBA 5, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: MXADHTDBGAEFOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.54, ALogP 6.63, HBA 5, HBD 1, PSA 50.95, QED 0.42
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1Cl
InChIKey: LIFFFTHJTYXQFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.85, ALogP 4.97, HBA 6, HBD 2, PSA 88.61, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: KXRZQMBZXHBNTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.39, ALogP 4.76, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: MSUFNCHTJLZAPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.39, ALogP 4.76, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: ABUQYEHMIDSXIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): COc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: DSIUXAXVFGLHPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.39, ALogP 4.46, HBA 6, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: GESRYDOMZCMGNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1ccc(Cl)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: GIHUWFBQWLLTIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.81, ALogP 5.1, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): COCCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: PNQLIJJPVOBSQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.44, ALogP 4.48, HBA 7, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.52, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: OZZCHQRAYPMEEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.49, ALogP 4.39, HBA 7, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: CZXVLEKLKBMPNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.79, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: IXLHWDDKCRTAAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1cccc(OC)c1Cl)c1ccncc12
InChIKey: IUFOLPOPTPIBRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.85, ALogP 4.55, HBA 5, HBD 2, PSA 76.14, QED 0.5
Compound (SMILES): CCNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: FOPGQICEKPAAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.85, ALogP 4.93, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: QBGYLZQNONTKJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.87, ALogP 5.32, HBA 4, HBD 2, PSA 66.91, QED 0.46
Compound (SMILES): CC(C)CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: XLHVTKIMNYRMGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.9, ALogP 5.57, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1ccccc1F)c1ccncc12
InChIKey: WSADVDPLODZOTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.34, ALogP 3.76, HBA 4, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1F)c1ccncc12
InChIKey: RCBCKGFUIXSXGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.37, ALogP 4.03, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1c(F)cccc1F)c1ccncc12
InChIKey: WHSNSKLEZGKYLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.33, ALogP 3.9, HBA 4, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1c(F)cccc1F)c1ccncc12
InChIKey: AKOHJQLWPFONMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.36, ALogP 4.16, HBA 4, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)n3ccc4c(CC(=O)O)cccc43)cc2)Oc2ccccc21
InChIKey: BTHUBRJFQVQARS-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.5, ALogP 4.23, HBA 6, HBD 1, PSA 81, QED 0.47
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)Nc2cccc(CC(=O)O)c2)c1C
InChIKey: HSPRFDKYYWATOH-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: KDQQDGQGYXWECN-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: BTRINOSIFKLWFT-QFIPXVFZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(C)c1C
InChIKey: NCSFMOQPIRSCAX-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.56, ALogP 4.77, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1cc(C)c(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: SKEHAMNORHPEGX-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 474.56, ALogP 4.77, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1c(C)cc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: MCJBGFFYRJASCF-QFIPXVFZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 4.77, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c1C
InChIKey: ATEWBGFTNCNDLW-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: SNYPIGRUBSRSAK-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): Cc1cnc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)c(C)c1
InChIKey: OWEZURWNYQWWNB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.47, ALogP 5.17, HBA 5, HBD 0, PSA 52.83, QED 0.43
Compound (SMILES): COc1ccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)nc1
InChIKey: RTNYSNRMZBOTJO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 404.45, ALogP 4.56, HBA 6, HBD 0, PSA 62.06, QED 0.43
Compound (SMILES): [18F]CCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: OKSASUFSNRSZFA-FMLNDMEQSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 424.48, ALogP 5.71, HBA 5, HBD 0, PSA 52.83, QED 0.34
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: RCAZOLSIRITUKZ-VHVJLOLGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from recombinant human BACE-1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 678.82, ALogP 4.31, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
InChIKey: FLLNPTJXMMMUIQ-FMOZQJFPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 676.8, ALogP 4.06, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): Cc1nsc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: ZXQCCIHUTQZQLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.56, ALogP 6.18, HBA 6, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1
InChIKey: QVXKOSZHSRZAMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 5548 nM (pChEMBL 5.260000228881836)
Descriptors: MW 373.49, ALogP 4.94, HBA 6, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccncc5)cc4)nc32)cc1
InChIKey: MDYKQNGPSKEVEF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 383.52, ALogP 6.42, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccnnc5)cc4)nc32)cc1
InChIKey: LYZYXCFOEGJVJH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.51, ALogP 5.81, HBA 5, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Br.Cc1cc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)nc(C)n1
InChIKey: JJLOONXSXFVAEM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): Br.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: OMJILNLSTSVOCG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O
InChIKey: HUTCYUJPLOTDMX-SPPZYOJVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 454.7, ALogP 7.32, HBA 2, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: JVGJXXNUVVQEIG-MCKXIFHVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 454.7, ALogP 6.41, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: KASALCUNLBTNAA-LIPCCPSCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 22310 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.71, ALogP 5.6, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: PHKSNMJTGYQRRJ-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: OQOSBTADWVKSLN-LJQANCHMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 481.93, ALogP 5.06, HBA 5, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc32)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: NBBSWWMRIVXHLD-GOSISDBHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.93, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): Cc1cc(OC[C@@H]2Cc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: KYIOSDHREIOMNK-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.93, ALogP 5.22, HBA 4, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): Cc1cc(OCC2Oc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: XSFZHYKNQFWKCB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.91, ALogP 5.01, HBA 5, HBD 2, PSA 94.09, QED 0.51
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(C)(C)C(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: BXYBFNHPEXVZMH-SFHVURJKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.42, ALogP 5.88, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(C)(C)C(=O)O)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: LOZKTERWUJKZQM-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 523.03, ALogP 5.85, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C(C)(C)C(=O)O)ccc1Cl
InChIKey: IRJQIDIZSMYCII-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 523.03, ALogP 5.85, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C3(C(=O)O)CC3)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: IPTWJYYQBCMAJP-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 521.01, ALogP 5.6, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(C(=O)O)CC2)ccc1Cl
InChIKey: GUWAOSSGBYSTNR-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.01, ALogP 5.6, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(F)(F)C(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: AWGFVNBSZWQCDL-INIZCTEOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 537.35, ALogP 5.7, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)[C@H](COc1cc(C)c(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(C)c1)CO2
InChIKey: NXTVJLPVVYHNJC-LJQANCHMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.96, ALogP 5.7, HBA 4, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C(F)(F)F)n3c2n1
InChIKey: OXQHUSMIVFYSJK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.35, ALogP 4.59, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: IYYROKXNJZBPGJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 338.8, ALogP 4.22, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4OC)n3c2n1
InChIKey: CEDPQOAAUSEXPN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.38, ALogP 3.58, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4OC(F)(F)F)n3c2n1
InChIKey: KVQOOHOAWKKRAQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.35, ALogP 4.47, HBA 6, HBD 0, PSA 61.54, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61