lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(CCC#N)n2)ccc1-n1cnc(C)c1
InChIKey: UEHYTRXEDKGHOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.45, ALogP 5.26, HBA 8, HBD 1, PSA 93.58, QED 0.36
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1
InChIKey: ICIJXEDXCAIRIT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.49, ALogP 5.12, HBA 8, HBD 2, PSA 90.02, QED 0.34
Compound (SMILES): COc1cc(-c2nc(N[C@H]3CCC[C@H](C(F)(F)F)C3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: RXIJGUKVYXFOPW-HOTGVXAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.47, ALogP 4.52, HBA 7, HBD 1, PSA 69.79, QED 0.64
Compound (SMILES): COc1cc(-c2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: XNKHIBYSODZCIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.49, ALogP 4.81, HBA 7, HBD 0, PSA 61, QED 0.56
Compound (SMILES): COc1cc(-c2nc(C3(c4ccc(F)cc4)CC3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: UDUFXSOQMLFJKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.46, ALogP 4.2, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc(C(=O)c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: BXWGPWVYGNJWHA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.41, ALogP 3.35, HBA 7, HBD 0, PSA 74.83, QED 0.49
Compound (SMILES): COc1cc(-c2nc(C(=O)Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: XLFWXAAKVNJNFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 456.43, ALogP 4.26, HBA 7, HBD 1, PSA 86.86, QED 0.49
Compound (SMILES): COc1cc(-c2nc(/C=C/c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: SGWVOMLONNTKIC-IZZDOVSWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.43, ALogP 4.29, HBA 6, HBD 0, PSA 57.76, QED 0.51
Compound (SMILES): COc1cc(-c2nc(CNc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: PXLRSZKTKZDTLM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.45, ALogP 4.62, HBA 7, HBD 1, PSA 69.79, QED 0.47
Compound (SMILES): COc1cc(-c2nc(N[C@@H](C)c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: KWTBKKOEOLOHAL-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 406.47, ALogP 4.3, HBA 7, HBD 1, PSA 69.79, QED 0.52
Compound (SMILES): COc1cc(-c2nc(Oc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: UAAJAJHKTPDSQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.4, ALogP 4.8, HBA 7, HBD 0, PSA 66.99, QED 0.46
Compound (SMILES): COc1cc(-c2nc(Sc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: NOOCCWMPCAGOSN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 445.47, ALogP 5.15, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: RVBYMKGPNMOQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.42, ALogP 4.75, HBA 7, HBD 1, PSA 69.79, QED 0.5
Compound (SMILES): COc1cc(-c2nc(Nc3ccccc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: VPWUPQUFUZDXSX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.42, ALogP 3.73, HBA 7, HBD 1, PSA 69.79, QED 0.59
Compound (SMILES): COc1cc(-c2nc(N3CCCc4ccccc43)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: GIRLYGPUZOPMSB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.49, ALogP 4.07, HBA 7, HBD 0, PSA 61, QED 0.52
Compound (SMILES): CNc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: HATJLUYZMFJYFR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.42, ALogP 4.5, HBA 7, HBD 1, PSA 69.79, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2C)cc(C(F)(F)F)c1
InChIKey: GVALCCSQBUYJDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.44, ALogP 4.76, HBA 8, HBD 1, PSA 79.02, QED 0.45
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(OC(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: XQMCZHMNJPMERC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.42, ALogP 4.63, HBA 8, HBD 1, PSA 79.02, QED 0.47
Compound (SMILES): COc1cc(-c2nc(Nc3ccc(C(F)(F)F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: DDXQJLHPRQXEIT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.42, ALogP 4.75, HBA 7, HBD 1, PSA 69.79, QED 0.5
Compound (SMILES): COc1cc(-c2nc(Nc3ccccc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: RYKZGRFQSYQWNX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.42, ALogP 4.75, HBA 7, HBD 1, PSA 69.79, QED 0.5
Compound (SMILES): COc1cc(-c2nc(Nc3ccccc3C)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: WHQMAYDRXHCVRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.45, ALogP 4.04, HBA 7, HBD 1, PSA 69.79, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1C
InChIKey: HNMOIKMJXNOXAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 390.45, ALogP 3.74, HBA 8, HBD 1, PSA 79.02, QED 0.54
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: XQRTXLAOWKZRTD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.41, ALogP 4.89, HBA 7, HBD 1, PSA 69.79, QED 0.44
Compound (SMILES): COc1cc(-c2nc(Nc3cc(N(C)C)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: JDKUGBDQALUAPJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.48, ALogP 3.93, HBA 8, HBD 1, PSA 73.03, QED 0.51
Compound (SMILES): COc1cc(-c2nc(Nc3cccnc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: ZUVQRAIUGSBOKT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.41, ALogP 4.14, HBA 8, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): COc1nc(-c2nc(Nc3ccccc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IGSXBRCFHXECRQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 429.41, ALogP 4.14, HBA 8, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): COc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IVHDOVLHZVPDCB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.4, ALogP 4.28, HBA 8, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): COc1nc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: LMLLOOJWUHPETM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.41, ALogP 4.14, HBA 8, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): COc1nc(-c2nc(N(C)c3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: LFNYDYHSALHHHD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.42, ALogP 4.31, HBA 8, HBD 0, PSA 73.89, QED 0.41
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)n1
InChIKey: LFIASPNVAFENEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.41, ALogP 4.14, HBA 8, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-c1ccnc(C)c1
InChIKey: ZZUQNLJXWMMPKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.44, ALogP 5.62, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2)cn1
InChIKey: FZEKAQLRLZKYRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.38, ALogP 4.88, HBA 6, HBD 1, PSA 60.56, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)nc2C)cn1
InChIKey: YANKGDXYBDQGAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.4, ALogP 4.58, HBA 7, HBD 1, PSA 73.45, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2C#N)cn1
InChIKey: KOSXCVWYEAFBIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.39, ALogP 4.75, HBA 7, HBD 1, PSA 84.35, QED 0.46
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)c1F
InChIKey: XUSNWPKNOZVCDU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.4, ALogP 5.03, HBA 7, HBD 1, PSA 69.79, QED 0.42
Compound (SMILES): Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2OC(F)(F)F)cn1
InChIKey: JNUQAYABTZKTEL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.38, ALogP 5.78, HBA 7, HBD 1, PSA 69.79, QED 0.35
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)cc(F)c1-n1cnc(C)c1
InChIKey: IJVGZSADNSFGIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.4, ALogP 5.03, HBA 7, HBD 1, PSA 69.79, QED 0.42
Compound (SMILES): CCn1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nc1Nc1cc(C(F)(F)F)ccc1F
InChIKey: YKBWQDBCBORIMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.44, ALogP 5.37, HBA 7, HBD 1, PSA 69.79, QED 0.39
Compound (SMILES): COCCn1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nc1Nc1cc(C(F)(F)F)ccc1F
InChIKey: KEUUFBMIEKZMNE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.46, ALogP 5, HBA 8, HBD 1, PSA 79.02, QED 0.35
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(CCC#N)n2)ccc1-n1cnc(C)c1
InChIKey: UEHYTRXEDKGHOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.45, ALogP 5.26, HBA 8, HBD 1, PSA 93.58, QED 0.36
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1
InChIKey: ICIJXEDXCAIRIT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.49, ALogP 5.12, HBA 8, HBD 2, PSA 90.02, QED 0.34
Compound (SMILES): COc1cc(-c2nc(N[C@H]3CCC[C@H](C(F)(F)F)C3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: RXIJGUKVYXFOPW-HOTGVXAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.47, ALogP 4.52, HBA 7, HBD 1, PSA 69.79, QED 0.64
Compound (SMILES): COc1cc(-c2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: XNKHIBYSODZCIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.49, ALogP 4.81, HBA 7, HBD 0, PSA 61, QED 0.56
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1019.26
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SQPLVZLTUHGUDH-SCEGLJQBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1153.35
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-JSXRDJHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor using [3H]DAMGO in guinea pig ileum
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
InChIKey: RJUIETDWZAGQNR-GUYCJALGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 275.31, ALogP 2.94, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: BUMGKNPRCXMAGM-FVOFJUMPSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: Active PLK4 was purified from an E. coli expression system as an amino terminal GST fusion of residues 1-391 of human PLK4. The protein was purified from clarified cell extracts after induction at 15° C. overnight using glutathione sepharose, gel permeation chromatography, and ion exchange (Resource Q). The resulting protein was dephosphorylated with lambda phosphatase (NEB cat #P0753), and resolved from the phosphatase using gluthione sepharose. The dephosphorylated GST-PLK4 was stored in aliquots at −80° C. until use.PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat #A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat #03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat #30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-Cl pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat #9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat #1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat #T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: The enzymatic activity of FLT3 was determined using the Z-Lyte assay kit from Invitrogen (Invitrogen cat #PV3191). The assay was performed using the recommended manufacturer's instructions with 117.5 uM ATP and 1 nM FLT3 (Invitrogen cat #PV3182). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.61, ALogP 4.27, HBA 6, HBD 2, PSA 86.38, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIKey: SXAOLYUXAFWLCI-UXFRTJKQSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: NZBZBQUHFXSFOR-VXPCJWDYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 5.17, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: RBNRSVPXZPBXCD-LUCHDKOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 (sst4) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 1019.26
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SQPLVZLTUHGUDH-SCEGLJQBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1153.35
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-JSXRDJHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity for delta opioid receptor using [3H]DPDPE from mouse vas deferens
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: BUMGKNPRCXMAGM-FVOFJUMPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 506.61, ALogP 4.27, HBA 6, HBD 2, PSA 86.38, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: NZBZBQUHFXSFOR-VXPCJWDYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: The enzymatic activity of FLT3 was determined using the Z-Lyte assay kit from Invitrogen (Invitrogen cat #PV3191). The assay was performed using the recommended manufacturer's instructions with 117.5 uM ATP and 1 nM FLT3 (Invitrogen cat #PV3182). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 5.17, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 (sst5) using Tyr11-[125I]-SRIF as radioligand was determined in COS cell
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1019.26
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: BUMGKNPRCXMAGM-FVOFJUMPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.61, ALogP 4.27, HBA 6, HBD 2, PSA 86.38, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: NZBZBQUHFXSFOR-VXPCJWDYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 5.17, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: RBNRSVPXZPBXCD-LUCHDKOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: The enzymatic activity of FLT3 was determined using the Z-Lyte assay kit from Invitrogen (Invitrogen cat #PV3191). The assay was performed using the recommended manufacturer's instructions with 117.5 uM ATP and 1 nM FLT3 (Invitrogen cat #PV3182). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1019.26
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.61, ALogP 4.27, HBA 6, HBD 2, PSA 86.38, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: NZBZBQUHFXSFOR-VXPCJWDYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 434.54, ALogP 5.17, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: RBNRSVPXZPBXCD-LUCHDKOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1019.26
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 506.61, ALogP 4.27, HBA 6, HBD 2, PSA 86.38, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: NZBZBQUHFXSFOR-VXPCJWDYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.54, ALogP 5.17, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: RBNRSVPXZPBXCD-LUCHDKOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1019.26
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SQPLVZLTUHGUDH-SCEGLJQBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1153.35
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.61, ALogP 4.27, HBA 6, HBD 2, PSA 86.38, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: NZBZBQUHFXSFOR-VXPCJWDYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 434.54, ALogP 5.17, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41