lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccc(F)cc3O)nc12
InChIKey: LWEUDOYFPCTEOV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.38, ALogP 2.41, HBA 6, HBD 4, PSA 128.62, QED 0.51
Compound (SMILES): O=C1c2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@@H]1c1cc(O)cc(O)c1
InChIKey: RXCCNNFHGNTSJG-OALUTQOASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (248 to 510 amino acid residues) (unknown origin) assessed as induction of interaction with SRC1 after 24 hrs by yeast two-hybrid assay
Measurement: EC50 = 46960 nM (pChEMBL 4.329999923706055)
Descriptors: MW 364.35, ALogP 3.33, HBA 6, HBD 5, PSA 118.22, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: PYBZGBUQJGDFIX-OKZBNKHCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Biological Assay: For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essentially as described previously using recombinant PHAS-1as a substrate (ref 21).
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 479.58, ALogP 3.03, HBA 9, HBD 1, PSA 93.07, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(C)c(Cl)c1
InChIKey: RMFODXRGDRYSLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.94, ALogP 5.66, HBA 4, HBD 2, PSA 94.88, QED 0.53
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: NXVFABZXYFFUBF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 5 mM ATP
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccnc(C)c4)ccc3n2)cc1
InChIKey: KFLXEKIKIYSSNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 413.48, ALogP 4.12, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4OC)ccc3n2)cc1
InChIKey: IRDZVVVHPQDNBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.48, ALogP 3.82, HBA 7, HBD 2, PSA 98.26, QED 0.41
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4C)ccc3n2)cc1
InChIKey: DEKASXFNFSDXEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 413.48, ALogP 4.12, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4Cl)ccc3n2)cc1
InChIKey: WRCBLGSACDRFRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.9, ALogP 4.47, HBA 6, HBD 2, PSA 89.03, QED 0.42
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccccc4)ccc3n2)cc1
InChIKey: RHEWHJNXGKYLNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.47, ALogP 4.42, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4cccnc4)ccc3n2)cc1
InChIKey: MDUKTARDGADIKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4cnccc4C)ccc3n2)cc1
InChIKey: SMWAYHCFNAODNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.48, ALogP 4.12, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccc(OC)nc4)ccc3n2)cc1
InChIKey: PKNHHUXYJAVWAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 429.48, ALogP 3.82, HBA 7, HBD 2, PSA 98.26, QED 0.41
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccc(F)nc4)ccc3n2)cc1
InChIKey: DZNWRPKWTXMVIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.44, ALogP 3.95, HBA 6, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4cncnc4)ccc3n2)cc1
InChIKey: VOXKBFQFHLZTRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 400.44, ALogP 3.21, HBA 7, HBD 2, PSA 101.92, QED 0.46
Compound (SMILES): COCCNC(=O)c1cccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)c1
InChIKey: DZBKGGPSLAGHOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1C
InChIKey: XFIMTFTVMLQKMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.48, ALogP 4.12, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1F
InChIKey: CLPCUQNASLZOAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.44, ALogP 3.95, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: JSQFSGVDRQVIPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.5, ALogP 3.73, HBA 6, HBD 2, PSA 83.04, QED 0.48
Compound (SMILES): CN1CCCC1CCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: LZUBRBPDQNOPAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.56, ALogP 4.65, HBA 6, HBD 2, PSA 83.04, QED 0.42
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: LTZRVNRMZXWRRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.54, ALogP 4.26, HBA 6, HBD 2, PSA 83.04, QED 0.45
Compound (SMILES): COCCNCc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: UKKAXPVDQSQDFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.47, ALogP 4.17, HBA 6, HBD 2, PSA 71.96, QED 0.44
Compound (SMILES): COCCN(C)Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: ZNKBTWMPGNYFEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.5, ALogP 4.51, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): CN(C)CCNCc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: IHNDVQAJDJUVJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.51, ALogP 4.09, HBA 6, HBD 2, PSA 65.97, QED 0.44
Compound (SMILES): c1cc(-c2ccc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3c2)ccn1
InChIKey: MMCSQTPDMRNXRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 411.51, ALogP 4.91, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COCCC(=O)N(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: MFQLVAIMTGXBSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.48, ALogP 4.43, HBA 6, HBD 1, PSA 80.24, QED 0.48
Compound (SMILES): COCCOc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: ANDINJSVEXTMCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.43, ALogP 4.46, HBA 6, HBD 1, PSA 69.16, QED 0.48
Compound (SMILES): COCCC(=O)Nc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: MCKPLODGBCOICL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.45, ALogP 4.41, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): CC(=O)N(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: FDZFHPSXTIIWQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.43, ALogP 4.42, HBA 5, HBD 1, PSA 71.01, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: QVFDWLFJHGRHCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.4, ALogP 4.39, HBA 5, HBD 2, PSA 79.8, QED 0.57
Compound (SMILES): COCCN(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: WTCDINHTJWFNSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.47, ALogP 4.52, HBA 6, HBD 1, PSA 63.17, QED 0.5
Compound (SMILES): COCCNC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: GTVDKMPFFQQVEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.5, ALogP 4.73, HBA 6, HBD 2, PSA 71.96, QED 0.42
Compound (SMILES): COCCC(=O)NC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: IDMVTOZYZLLLTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.51, ALogP 4.65, HBA 6, HBD 2, PSA 89.03, QED 0.43
Compound (SMILES): COCCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: IDMVTOZYZLLLTD-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.51, ALogP 4.65, HBA 6, HBD 2, PSA 89.03, QED 0.43
Compound (SMILES): COCCC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: IDMVTOZYZLLLTD-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.51, ALogP 4.65, HBA 6, HBD 2, PSA 89.03, QED 0.43
Compound (SMILES): CC(=O)NC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: FSHWAYWSRSSJNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.46, ALogP 4.63, HBA 5, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: FSHWAYWSRSSJNF-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.46, ALogP 4.63, HBA 5, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: OQQHJQAFUOXHSI-IQGLISFBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.56, ALogP 4.75, HBA 6, HBD 3, PSA 91.83, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)C1CCCCN1C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: DNLHCDOKNZPOJU-ICCFGIFFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 466.59, ALogP 5.1, HBA 6, HBD 2, PSA 83.04, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCCN1CCO)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: RFOGWAWYFJVZET-NFQMXDRXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.62, ALogP 4.46, HBA 7, HBD 3, PSA 103.27, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: UQUPPVNCPRBTOT-GCJKJVERSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.56, ALogP 4.61, HBA 6, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: AFEZLCYYYAHZRZ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.56, ALogP 4.61, HBA 6, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: VNTPCWOWTJRXIO-MZNJEOGPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 438.54, ALogP 4.36, HBA 6, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): C[C@@H](NC1=CC(=O)CCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: GNOMSTRWPWTGQT-GOSISDBHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.53, ALogP 5.72, HBA 6, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: SLXBPJKJXMRHKG-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.5, ALogP 5.33, HBA 6, HBD 2, PSA 79.8, QED 0.44
Compound (SMILES): C[C@@H](NC1=CC(=O)NCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: WXHTZLXDTNQRJE-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.52, ALogP 4.49, HBA 6, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: MMOHLOVDPKIQDH-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.52, ALogP 4.14, HBA 7, HBD 3, PSA 91.83, QED 0.42
Compound (SMILES): COc1cc(-c2ccncc2)cc2cnc(Nc3ccc([C@@H](C)NC(C)=O)cc3)nc12
InChIKey: VTMWOMKMTOKMTQ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 4.64, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): COc1cc2nc(Nc3ccc([C@@H](C)NC(C)=O)cc3)ncc2cc1-c1ccncc1
InChIKey: SPSZPMDJMNJFLD-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.48, ALogP 4.64, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(Cl)cc3n2)cc1
InChIKey: WZPNFHSAINJZCW-CQSZACIVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 417.9, ALogP 5.29, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(Cl)c3n2)cc1
InChIKey: RGVHQBDVDQIYNS-CQSZACIVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.9, ALogP 5.29, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(C)cc3n2)cc1
InChIKey: HHCGZHIZMMSLLF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.48, ALogP 4.94, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(C)c3n2)cc1
InChIKey: XQQGBYZGHLCQFB-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.48, ALogP 4.94, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): Cn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: KXVIRBDVITZEPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 206.21, ALogP -0.75, HBA 6, HBD 4, PSA 131.52, QED 0.36
Compound (SMILES): CCCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: AZIONTCNMPXWLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 234.27, ALogP 0.12, HBA 6, HBD 4, PSA 131.52, QED 0.44
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: FFFBLOKFGMOYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.27, ALogP 0.29, HBA 6, HBD 4, PSA 131.52, QED 0.44
Compound (SMILES): CC(C)Cn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: QVRDHSBJQFKSRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 248.29, ALogP 0.37, HBA 6, HBD 4, PSA 131.52, QED 0.46
Compound (SMILES): CCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: QWMHGUQVUMPWQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 220.24, ALogP -0.27, HBA 6, HBD 4, PSA 131.52, QED 0.41
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CC(F)(F)F
InChIKey: FBGITNMATNXWPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.21, ALogP 0.28, HBA 6, HBD 4, PSA 131.52, QED 0.46
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CCO
InChIKey: RQLXVZVUCTVUTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.24, ALogP -1.29, HBA 7, HBD 5, PSA 151.75, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: PEMQHAPIVQKWHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 61.69 nM (pChEMBL 7.210000038146973)
Descriptors: MW 620.84, ALogP 10.38, HBA 5, HBD 1, PSA 51.97, QED 0.13
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: PPYGTMVNRQMKFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 615.82, ALogP 10.25, HBA 5, HBD 1, PSA 66.53, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: SUVANQLPUCYOBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 76.89 nM (pChEMBL 7.110000133514404)
Descriptors: MW 635.81, ALogP 10.28, HBA 6, HBD 1, PSA 85.88, QED 0.08
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)n(CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2-c2ccccc2)cc1
InChIKey: AUYOBRGGEYPRJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 576.79, ALogP 9.98, HBA 4, HBD 1, PSA 42.74, QED 0.16
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: ZBOYECSUZSRATG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 29.28 nM (pChEMBL 7.53000020980835)
Descriptors: MW 611.23, ALogP 10.64, HBA 4, HBD 1, PSA 42.74, QED 0.15
Compound (SMILES): Clc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: DGHGOSYIEYKLFG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 34.75 nM (pChEMBL 7.460000038146973)
Descriptors: MW 611.23, ALogP 10.64, HBA 4, HBD 1, PSA 42.74, QED 0.15
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: KAHGGXASNIKQCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 55.25 nM (pChEMBL 7.260000228881836)
Descriptors: MW 594.78, ALogP 10.12, HBA 4, HBD 1, PSA 42.74, QED 0.15
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RDWJEDDPDHYEAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 35.98 nM (pChEMBL 7.440000057220459)
Descriptors: MW 606.81, ALogP 9.99, HBA 5, HBD 1, PSA 51.97, QED 0.14
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: HRDQIPDWIFNLOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 29.56 nM (pChEMBL 7.53000020980835)
Descriptors: MW 601.8, ALogP 9.86, HBA 5, HBD 1, PSA 66.53, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: HZOHAGHJLBCXBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 12.44 nM (pChEMBL 7.909999847412109)
Descriptors: MW 621.79, ALogP 9.89, HBA 6, HBD 1, PSA 85.88, QED 0.08
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)n(CCCCCCCCn3c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: FFXMKCXJJYUBBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 42.55 nM (pChEMBL 7.369999885559082)
Descriptors: MW 702.95, ALogP 13.12, HBA 4, HBD 0, PSA 35.64, QED 0.1
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1
InChIKey: ZCWXCBKGPJOAFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition Assay: The inhibitory activity measurement against the kinases mentioned above was measured in the kinase inhibition reaction mixture containing 2 ul purified kinase protein (10-50 ng), 20 mM Tris-HCl, pH 8.0, 5 mM MgCl2, 0.5 mM dithiothreitol, 0.01 mM ATP, 4 ug of poly(D4Y)n peptide substrate (Promega), 0.2 uCi of 32P-ATP and the each compound shown in tablel. The mixture was incubated for 15 min at 30° C. and the reaction was then ended by adding a half volume of 30% phosphoric acid solution. Subsequently, the reaction mixture solution was spotted in avidin coated membrane (Promega). This membrane was washed using 50 mM phosphate, 0.1N NaCl buffer (pH 6.0) solution for 10 min 5 times and then the radioactivity of each spot was quantified by using a BAS image analyzer (Fuji).
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 417.53, ALogP 5.24, HBA 6, HBD 2, PSA 57.62, QED 0.46
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: UYAJMVJVPHCOJN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 380.45, ALogP 4.31, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: ZSAYLDOAAMKKJP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.87, ALogP 4.65, HBA 4, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: MXYXKUBTRKHYAM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: CZCBVFVSSWZKPW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 478.6, ALogP 3.75, HBA 6, HBD 1, PSA 65.77, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)cc(CN3CCN(C)CC3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ZHAGZTJIWAFRBI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 499.02, ALogP 4.09, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: DNMQPIQPJLMWPY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 494.6, ALogP 3.45, HBA 7, HBD 1, PSA 75, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FKYSRBZUEXVNJW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.53, ALogP 4.54, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FXUBVXGXYWZNJY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.56, ALogP 5.69, HBA 5, HBD 1, PSA 62.53, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: UHWZHRQDJOKBQY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 503.53, ALogP 5.3, HBA 5, HBD 1, PSA 62.53, QED 0.38
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: DDLPXZXBWGJRGK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Binding affinity to DDR1 ATP binding site (unknown origin) after 1 hr by competitive binding assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: NYVPWRKNAAFYQA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 552.99, ALogP 4.8, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: GYBZVTMKISJGBF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 518.54, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1
InChIKey: WRMITRKGBHCESG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: WHHSWSVEDVSZHP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 431.29, ALogP 4.45, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(I)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: QCSTWBWDCAMLSP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 478.29, ALogP 4.29, HBA 4, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: LAXWYKGMTZIWKO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.39, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FKVIDACDTYZVOU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.39, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: MFZCBEQXFXXPNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.48, ALogP 4.48, HBA 5, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: RMTWWCQSUKKIAZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 395.47, ALogP 3.76, HBA 5, HBD 1, PSA 62.53, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-n3ccnc3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: VVIMBTCNEFBEEY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.46, ALogP 3.88, HBA 6, HBD 1, PSA 77.11, QED 0.45
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccnn5c4)c3)c2)cn1
InChIKey: VNWJQJZPFFNAKE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.49, ALogP 4.18, HBA 6, HBD 1, PSA 77.11, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ABFDFDOPULQNHT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 464.57, ALogP 3.44, HBA 6, HBD 1, PSA 65.77, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1C#Cc1cnc2ccnn2c1
InChIKey: LIGJIQAEZFSGOU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.38, ALogP 2.58, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CCCCNC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
InChIKey: PFQKMGZTPAMJKD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 332.41, ALogP 2.97, HBA 4, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NCC(C)C)cc1C#Cc1cnc2ccnn2c1
InChIKey: CUXDTXRODFHEHG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ZFRVWRQOQJYXCC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.45, ALogP 3.5, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1C#Cc1cnc2ccnn2c1
InChIKey: VUJQGYIVERKNSC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 344.42, ALogP 3.11, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: RRUSGGIRDBKDGI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.4, ALogP 3.69, HBA 4, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C)cc1C#Cc1cnc2ccnn2c1
InChIKey: RRINNNNCYXUFKE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: FLOSOQYXYAJVAG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1
InChIKey: BCABRBNGPCXUDA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cnc2ccnn2c1
InChIKey: BXQRDOOCYOERLZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: PSBGROLQRNSAMY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: JGRXVSSCBUCMIT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52