lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: KAIPUKWGKWACRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 490.97, ALogP 6.74, HBA 7, HBD 0, PSA 80.86, QED 0.22
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: PFHJLTOLXWXCJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 425.42, ALogP 2.65, HBA 6, HBD 3, PSA 126.07, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: VYNISSRXDZYNKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 441.87, ALogP 3.16, HBA 6, HBD 3, PSA 126.07, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1Cl
InChIKey: QODFJKVXNMLPOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 458.33, ALogP 3.68, HBA 6, HBD 3, PSA 126.07, QED 0.5
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: PJDFDKBZMQAITI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.43, ALogP 2.51, HBA 6, HBD 3, PSA 126.07, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1
InChIKey: BHUQDIHDCCCTCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.88, ALogP 3.02, HBA 6, HBD 3, PSA 126.07, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1
InChIKey: SURIKHDRCNENPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.43, ALogP 2.51, HBA 6, HBD 3, PSA 126.07, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)cc(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: PREGAMPTNSRJSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.42, ALogP 2.65, HBA 6, HBD 3, PSA 126.07, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: CZWXBVZEFYKNTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.41, ALogP 2.79, HBA 6, HBD 3, PSA 126.07, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1OC
InChIKey: IDJOBYVGWDAOFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.45, ALogP 2.52, HBA 7, HBD 3, PSA 135.3, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(OC)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: AHNLMXJLZJEFPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.45, ALogP 2.52, HBA 7, HBD 3, PSA 135.3, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1C(F)(F)F
InChIKey: CFECBYFAOJVDQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 475.42, ALogP 3.53, HBA 6, HBD 3, PSA 126.07, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: LVJGJCRNAGZHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.4, ALogP 3.25, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: MXGREGDECHMGEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.86, ALogP 3.76, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ccc3c2)c1Cl
InChIKey: HLYNXCOGNBUCJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 427.31, ALogP 4.27, HBA 4, HBD 3, PSA 103.95, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: KPBJUFVSOUYARH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.41, ALogP 3.11, HBA 4, HBD 3, PSA 103.95, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ccc3c2)c1
InChIKey: XEYJWTBKMNTALJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.87, ALogP 3.62, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1
InChIKey: JKIOAJYZZLMCQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.41, ALogP 3.11, HBA 4, HBD 3, PSA 103.95, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)cc(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: QWRWICZZZHDQLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.4, ALogP 3.25, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: FAFQHKBXNJEUOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.39, ALogP 3.38, HBA 4, HBD 3, PSA 103.95, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: UGPIZHHQSBRTIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.44, ALogP 3.41, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1C
InChIKey: UZNMCRBWAKHTDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.44, ALogP 3.41, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: WCSLDCNDBKUPBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.39, ALogP 2.26, HBA 6, HBD 3, PSA 126.07, QED 0.57
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CCCF)c3F)cc12
InChIKey: HIGLLCZSJYDPOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 443.41, ALogP 2.6, HBA 6, HBD 3, PSA 126.07, QED 0.49
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CC(C)C)c3F)cc12
InChIKey: NHTJBMHRXBEROC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 439.44, ALogP 2.89, HBA 6, HBD 3, PSA 126.07, QED 0.52
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CC4CC4)c3F)cc12
InChIKey: RZQMYYLKHROHCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.43, ALogP 2.65, HBA 6, HBD 3, PSA 126.07, QED 0.52
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)C4CC4)c3F)cc12
InChIKey: DJNDCPFUDBEFKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.4, ALogP 2.4, HBA 6, HBD 3, PSA 126.07, QED 0.56
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)Cc4ccccc4)c3F)cc12
InChIKey: SGVOXNJTFMFMFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.46, ALogP 3.44, HBA 6, HBD 3, PSA 126.07, QED 0.38
Compound (SMILES): CCNS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: RTDVZLFSPUOPPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.41, ALogP 1.76, HBA 6, HBD 4, PSA 138.1, QED 0.45
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)NC(C)C)c3F)cc12
InChIKey: ROIMUIOMYOGCIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.43, ALogP 2.15, HBA 6, HBD 4, PSA 138.1, QED 0.44
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)NCC(F)F)c3F)cc12
InChIKey: JVQHHVBSSDMJMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.39, ALogP 2.01, HBA 6, HBD 4, PSA 138.1, QED 0.38
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)N(C)C)c3F)cc12
InChIKey: HOXNWDDOGXZKIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.41, ALogP 1.72, HBA 6, HBD 3, PSA 129.31, QED 0.55
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: YHYVLDHYKISRAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.43, ALogP 2.11, HBA 6, HBD 3, PSA 129.31, QED 0.52
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)N4CCCC4)c3F)cc12
InChIKey: OGWCJZMULKDZGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 452.44, ALogP 2.25, HBA 6, HBD 3, PSA 129.31, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: JUSHQVSAZJMNNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.43, ALogP 3.64, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1F
InChIKey: NDTBNHPAJPLCSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.39, ALogP 3.19, HBA 4, HBD 3, PSA 103.95, QED 0.55
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: DSLIYYHEPVLQPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.43, ALogP 3.49, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CC2CC2)c1F
InChIKey: LLRCSSMOFPIRMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.41, ALogP 3.25, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F
InChIKey: YDXPWQSZVREYAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.37, ALogP 3.79, HBA 4, HBD 3, PSA 103.95, QED 0.5
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F
InChIKey: SKBJYHCBLQOWPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.35, ALogP 3.4, HBA 4, HBD 3, PSA 103.95, QED 0.54
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)C2CC2)c1F
InChIKey: QESBBXWJNQCSSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 392.39, ALogP 3, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: JFDHRJUTXZULSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.39, ALogP 2.31, HBA 4, HBD 3, PSA 107.19, QED 0.62
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: GYLIYTYOJLSGCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.42, ALogP 2.7, HBA 4, HBD 3, PSA 107.19, QED 0.58
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F
InChIKey: BDZQIZJQADZWHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.43, ALogP 2.85, HBA 4, HBD 3, PSA 107.19, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
InChIKey: KTMFWXLIFRKSSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.39, ALogP 2.64, HBA 5, HBD 3, PSA 116.84, QED 0.59
Compound (SMILES): O=C(Cc1ccc(F)c2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: OOXCRLOLUWLQCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ncc(F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: HDGJMVJJOYGVSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cc(F)cc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: NJZPPBSOOUXHEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ncc(C(F)(F)F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: FXBNFLKLXHFULB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.29, ALogP 5.04, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: ZYPRSWQPKLBUQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.29, ALogP 5.04, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)c2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: RLMPNZZDUJOQQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 437.83, ALogP 4.93, HBA 5, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JIQMILPCZGXYEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.29, ALogP 2.61, HBA 6, HBD 2, PSA 103.87, QED 0.66
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1ncn[nH]1
InChIKey: ZZGXJNUHZVCAOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.4, ALogP 1.72, HBA 7, HBD 2, PSA 127.66, QED 0.71
Compound (SMILES): O=C(Cn1c(=O)ccc2cnccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UJLHONOXXNLUDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.27, ALogP 2.64, HBA 7, HBD 2, PSA 105.56, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)ccc2cnc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: YSSREBGNECUESU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.27, ALogP 3.66, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)ccc2nc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UCRSZQFDYBPHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.27, ALogP 3.66, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)ccn2nccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: LMZRJJTWTQNOEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.25, ALogP 1.74, HBA 8, HBD 2, PSA 109.97, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)ccn2nc(C(F)(F)F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: SYSMFXCWULAWTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.25, ALogP 2.76, HBA 8, HBD 2, PSA 109.97, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(F)c(F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: TXUPRVNNKMSBLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.27, ALogP 3.53, HBA 6, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: CRWXJGJNJZPMRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2ccc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UBEKWKCSOKGROP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2c(C(F)(F)F)cccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: PHDVAWAUKMHEJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(OC(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: BZKOXELLQJFKSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.28, ALogP 4.15, HBA 7, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): O=C(Cn1c(=O)ccc2ccc(OC(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: VFFOCQZCDTURBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.28, ALogP 4.15, HBA 7, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): N#Cc1ccc2c(ccc(=O)n2CC(=O)Nc2scc(Br)c2-c2ncn[nH]2)c1
InChIKey: KBJSPAOJLUYMQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.3, ALogP 3.12, HBA 7, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CC(=O)Nc3scc(Br)c3-c3ncn[nH]3)c2c1
InChIKey: NKUVBRQPLJOWBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.3, ALogP 3.12, HBA 7, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncco1
InChIKey: AEIKXFACENTHCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.29, ALogP 3.48, HBA 6, HBD 1, PSA 88.33, QED 0.68
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1nccs1
InChIKey: IUGSVSMCSCKMLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.36, ALogP 3.95, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O
InChIKey: GTHNINLDBDANIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of SRC2-3 peptide from human AR ligand binding site expressed in Escherichia coli BL21 by AF2 FP assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.34, ALogP 4.09, HBA 4, HBD 3, PSA 53.52, QED 0.67
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O
InChIKey: RBGFUFBYYJRGBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of SRC2-3 peptide from human AR ligand binding site expressed in Escherichia coli BL21 by AF2 FP assay
Measurement: IC50 = 30580 nM (pChEMBL 4.510000228881836)
Descriptors: MW 278.31, ALogP 3.79, HBA 4, HBD 4, PSA 64.52, QED 0.51
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C(=O)O)c(O)c1
InChIKey: SIAIQIYHXHDQKM-CYVLTUHYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of SRC2-3 peptide from human AR ligand binding site expressed in Escherichia coli BL21 by AF2 FP assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 338.32, ALogP 2.28, HBA 6, HBD 3, PSA 114.59, QED 0.74
Compound (SMILES): CCn1ccnc1-c1cc2cccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: CDITZUQDSWORFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 530.65, ALogP 6.77, HBA 6, HBD 2, PSA 68.18, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2cccc3cc(-c4ncccn4)sc23)c(F)c1
InChIKey: QAGOQJKUSJVPSK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 514.61, ALogP 6.35, HBA 6, HBD 2, PSA 76.14, QED 0.26
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
InChIKey: PVWVKEGLRZSIHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.85, ALogP 3.8, HBA 5, HBD 3, PSA 113.76, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nc[nH]c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DCYHRPCQNLKFKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.84, ALogP 4.22, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
InChIKey: QFGPLNAQFOAOAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 460.87, ALogP 4.44, HBA 6, HBD 2, PSA 114.19, QED 0.43
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
InChIKey: SMTOUMSBNIEJMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 418.84, ALogP 4.07, HBA 6, HBD 2, PSA 111.11, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncoc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: KGYDMLAVYYPELU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.82, ALogP 4.48, HBA 5, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncn3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: STJNRLBCPHBSSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.83, ALogP 3.38, HBA 6, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3sncc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: HUCJJEYDZOJTRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.89, ALogP 4.95, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc12
InChIKey: BZZVOLLVOJBMOC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.41, ALogP 4.65, HBA 5, HBD 1, PSA 68.9, QED 0.67
Compound (SMILES): CC(C)=Cc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O
InChIKey: UJZBBYOLKICMRK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.33, ALogP 4, HBA 5, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(C)=Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccccc3)oc12
InChIKey: BPOJSNXUFBIPAI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 324.33, ALogP 4, HBA 5, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): O=c1c(O)c(C(c2ccccc2)c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: WVSMOJKFFRYGMO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.37, ALogP 4.09, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O
InChIKey: LYISDADPVOHJBJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(F)c(F)c2)oc2cc(O)cc(O)c12
InChIKey: BRBZAOQGHDVSQA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.22, ALogP 3.15, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=c1cc(-c2ccc(I)cc2)oc2cc(O)cc(O)c12
InChIKey: NAMLIVNJQKOMQA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.14, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): CC(C)=Cc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: CLIHYJNFNZIHLT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.33, ALogP 4.29, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CC(C)=Cc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: JKAFHTNAKXHGPV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.33, ALogP 4.29, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CC(C)=Cc1c(O)c(C=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: ONTGDWGJHMZRNU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.43, ALogP 5.72, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C/c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: AEVYUYBCKNILQM-FOWTUZBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.45, ALogP 6.02, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: FBCQWGIDVQZCAN-FOWTUZBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.45, ALogP 6.02, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: VICNEMYTLCWXQS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 338.36, ALogP 4.04, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): Cc1ccc(C2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1
InChIKey: SISCTCXVVNLDCA-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 273.42, ALogP 3.48, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(Br)c3c2)c1F
InChIKey: HLDIRQFSCNLEAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.29, ALogP 3.4, HBA 5, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(I)c3c2)c1F
InChIKey: NJRKQWJBZNDGIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.29, ALogP 3.24, HBA 5, HBD 3, PSA 116.84, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C)c3c2)c1F
InChIKey: CBXIJKOGNDCLDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.42, ALogP 2.95, HBA 5, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(CC)c3c2)c1F
InChIKey: PVWDUOSPZKOKJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 423.45, ALogP 3.2, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C(F)(F)F)c3c2)c1F
InChIKey: KTBDGALGJYBXJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 463.39, ALogP 3.66, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
InChIKey: NBQINCNBHMKBQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 473.3, ALogP 4.01, HBA 4, HBD 3, PSA 103.95, QED 0.5
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(I)c3c2)c1F
InChIKey: ZWQBDOYADQTZHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 520.3, ALogP 3.85, HBA 4, HBD 3, PSA 103.95, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(C)c3c2)c1F
InChIKey: FGNXBGMZHTWQEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.43, ALogP 3.55, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(CC)c3c2)c1F
InChIKey: FDHMFZKANMFKKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.46, ALogP 3.81, HBA 4, HBD 3, PSA 103.95, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(C(F)(F)F)c3c2)c1F
InChIKey: UCSSRKIOWLGWBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.4, ALogP 4.26, HBA 4, HBD 3, PSA 103.95, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OCC)c3c2)c1F
InChIKey: VOGQWECSORTWQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 439.44, ALogP 3.04, HBA 6, HBD 3, PSA 126.07, QED 0.5
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OCC(F)(F)F)c3c2)c1F
InChIKey: XKZQRVCIVFDXON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 493.41, ALogP 3.58, HBA 6, HBD 3, PSA 126.07, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OCC4CCC4)c3c2)c1F
InChIKey: CWWURTQPKPEYNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 479.51, ALogP 3.82, HBA 6, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OCC4COC4)c3c2)c1F
InChIKey: APTNUPITDYQLOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 481.48, ALogP 2.67, HBA 7, HBD 3, PSA 135.3, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(O[C@@H]4CCOC4)c3c2)c1F
InChIKey: SURWBBUCEXFERE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 481.48, ALogP 2.81, HBA 7, HBD 3, PSA 135.3, QED 0.45
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12
InChIKey: AQRCHNPFXKXZOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.43, ALogP 3.3, HBA 6, HBD 3, PSA 126.07, QED 0.41
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)cc12
InChIKey: UKPQDZLWSJNALJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.42, ALogP 3.44, HBA 6, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)cc12
InChIKey: WGFNXGPBPIJYLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.42, ALogP 3.44, HBA 6, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cc12
InChIKey: LUIINEHQYPMXII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.41, ALogP 3.58, HBA 6, HBD 3, PSA 126.07, QED 0.35
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(F)cc4)c3F)cc12
InChIKey: YRRGNUPILQPWCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 477.42, ALogP 3.44, HBA 6, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccn4)c3F)cc12
InChIKey: GBQVAOYSISRAJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.42, ALogP 2.69, HBA 7, HBD 3, PSA 138.96, QED 0.4
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12
InChIKey: RFFBBSPIWJVBLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 460.42, ALogP 2.69, HBA 7, HBD 3, PSA 138.96, QED 0.4
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cn(C)cn4)c3F)cc12
InChIKey: GEUUVVARIJZCFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 463.43, ALogP 2.03, HBA 8, HBD 3, PSA 143.89, QED 0.4
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cccs4)c3F)cc12
InChIKey: OJFLETZRJFAKKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.46, ALogP 3.36, HBA 7, HBD 3, PSA 126.07, QED 0.4
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccco4)c3F)cc12
InChIKey: FTZZIUBMNYIBNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.4, ALogP 2.89, HBA 7, HBD 3, PSA 139.21, QED 0.41