lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C)on4)c3)c2cc1OC
InChIKey: SFVQKUIJLYJJCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 421.41, ALogP 4.38, HBA 8, HBD 2, PSA 120.63, QED 0.47
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)C)on4)c3)c2cc1OC
InChIKey: YYHBORBBLVUAAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 449.47, ALogP 5.19, HBA 8, HBD 2, PSA 120.63, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C5CCCC5)on4)c3)c2cc1OC
InChIKey: WHQDMUQAOKWQGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.51, ALogP 5.73, HBA 8, HBD 2, PSA 120.63, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(-c5ccccc5)on4)c3)c2cc1OC
InChIKey: LAMMEOXIKPNJPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.48, ALogP 5.74, HBA 8, HBD 2, PSA 120.63, QED 0.3
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)C)no4)c3)c2cc1OC
InChIKey: IJFYJRITYUFHIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.47, ALogP 5.19, HBA 8, HBD 2, PSA 120.63, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C5CCCC5)no4)c3)c2cc1OC
InChIKey: BZQXAZQNWLIEIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 475.51, ALogP 5.73, HBA 8, HBD 2, PSA 120.63, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(-c5ccccc5)no4)c3)c2cc1OC
InChIKey: CQZWNBYMMHYOGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 483.48, ALogP 5.74, HBA 8, HBD 2, PSA 120.63, QED 0.3
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)CO)on4)c3)c2cc1OC
InChIKey: IAGGRHWCYNZTRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.49, ALogP 4.34, HBA 9, HBD 3, PSA 140.86, QED 0.34
Compound (SMILES): COCC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)no1
InChIKey: TXDAURYRIAGJTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 493.52, ALogP 5, HBA 9, HBD 2, PSA 129.86, QED 0.33
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)no4)c3)c2cc1OC
InChIKey: YHZIGQSQXNNOCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 475.38, ALogP 5.09, HBA 8, HBD 2, PSA 120.63, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(F)F)no4)c3)c2cc1OC
InChIKey: JBERXKFWRMHYGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.42, ALogP 5.18, HBA 8, HBD 2, PSA 120.63, QED 0.38
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)F)no4)c3)c2cc1OC
InChIKey: PJOBKQWVOKPDJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 467.46, ALogP 5.28, HBA 8, HBD 2, PSA 120.63, QED 0.38
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)no4)c3)c2cc1OC
InChIKey: GWKRUFQUNYAAIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 499.47, ALogP 5.27, HBA 8, HBD 2, PSA 120.63, QED 0.32
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)no4)c3)c2cc1OC
InChIKey: XBOWKGDSLPGIEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C5(C(F)(F)F)CCC5)no4)c3)c2cc1OC
InChIKey: BRQZEGWSBNNJQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 529.48, ALogP 6.06, HBA 8, HBD 2, PSA 120.63, QED 0.3
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C#N)no4)c3)c2cc1OC
InChIKey: OPPJJHYAOKLFSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 474.48, ALogP 4.87, HBA 9, HBD 2, PSA 144.42, QED 0.38
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)F)on4)c3)c2cc1OC
InChIKey: WVLNNTZESMVSCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 467.46, ALogP 5.28, HBA 8, HBD 2, PSA 120.63, QED 0.38
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)on4)c3)c2cc1OC
InChIKey: KJVUAWFWZBUEDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 499.47, ALogP 5.27, HBA 8, HBD 2, PSA 120.63, QED 0.32
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3)c2cc1OC
InChIKey: JIUWVCIYTKTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 515.45, ALogP 5.67, HBA 8, HBD 2, PSA 120.63, QED 0.32
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)on4)c3)c2cc1OC
InChIKey: VQRAFZJCOZOOMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 515.54, ALogP 5.63, HBA 8, HBD 2, PSA 111.4, QED 0.28
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: AANNQIVZFNNCKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.53, ALogP 6.27, HBA 8, HBD 2, PSA 111.4, QED 0.27
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3)c2cc1OC
InChIKey: WKWHUIXJXMGBLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 531.52, ALogP 6.02, HBA 8, HBD 2, PSA 111.4, QED 0.28
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(C)F)no4)c3)c2cc1OC
InChIKey: UCNNCXUHEWXYRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 483.53, ALogP 5.63, HBA 8, HBD 2, PSA 111.4, QED 0.33
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C(C)C)c3)c2cc1OC
InChIKey: YIVXZTLMJYYLEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.59, ALogP 6.16, HBA 8, HBD 2, PSA 112.42, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4CC(C)C)c3)c2cc1OC
InChIKey: VCWAPASQOFBPCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 518.62, ALogP 6.23, HBA 8, HBD 2, PSA 112.42, QED 0.28
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C4CCCCC4)c3)c2cc1OC
InChIKey: JXASCTLUTOLAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 > 1667 nM (pChEMBL 5.7779998779296875)
Descriptors: MW 544.66, ALogP 7.08, HBA 8, HBD 2, PSA 112.42, QED 0.26
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)c2cc1OC
InChIKey: HFYIZLRRKJSQDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.61, ALogP 6.57, HBA 8, HBD 2, PSA 112.42, QED 0.24
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4Cc4ccccc4)c3)c2cc1OC
InChIKey: WNGRZHJFZIEVKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 552.64, ALogP 6.63, HBA 8, HBD 2, PSA 112.42, QED 0.22
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)nn4-c4ccccc4)c3)c2cc1OC
InChIKey: BRCZUXCMGBYEJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 592.58, ALogP 7.11, HBA 8, HBD 2, PSA 112.42, QED 0.2
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CNCc1ccccc1
InChIKey: ZTTGXIOPBRMOBF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.53, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VAUKHARIAMDAGF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5205.95 nM (pChEMBL 5.28000020980835)
Descriptors: MW 509.7, ALogP 4.28, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccccc3c2)c1F
InChIKey: DODKKMVEACMFCI-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 Malme3 cells
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 405.43, ALogP 3.92, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc[nH]c3c2)c1F
InChIKey: HCHKYWNVGLKUIJ-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 Malme3 cells
Measurement: IC50 = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.4, ALogP 3.25, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccnn3c2)c1F
InChIKey: UKOHGWFGCFOXSV-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 Malme3 cells
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.39, ALogP 2.41, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C)nn3c2)c1F
InChIKey: WEZAWCUHGFAMJW-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 Malme3 cells
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 409.42, ALogP 2.72, HBA 6, HBD 2, PSA 105.46, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(CC)nn3c2)c1F
InChIKey: BQKBUCDCLNANII-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 Malme3 cells
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.45, ALogP 2.97, HBA 6, HBD 2, PSA 105.46, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C4CC4)nn3c2)c1F
InChIKey: CMKLSUQBEJIAPH-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 Malme3 cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.46, ALogP 3.29, HBA 6, HBD 2, PSA 105.46, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C4CCCC4)nn3c2)c1F
InChIKey: KTQCSUJZZJYTOF-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 Malme3 cells
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.51, ALogP 4.07, HBA 6, HBD 2, PSA 105.46, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C(F)(F)F)nn3c2)c1F
InChIKey: MKSPKDSXHMEZTF-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 Malme3 cells
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 463.39, ALogP 3.43, HBA 6, HBD 2, PSA 105.46, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC)nn3c2)c1F
InChIKey: MDNOEIBIPFEJKS-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 Malme3 cells
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 424.43, ALogP 2.45, HBA 7, HBD 3, PSA 117.49, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC(C)C)nn3c2)c1F
InChIKey: QWDXTKPGJYNJEM-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 Malme3 cells
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.49, ALogP 3.23, HBA 7, HBD 3, PSA 117.49, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCCC4)nn3c2)c1F
InChIKey: BTKJOOFZQTUKKQ-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 Malme3 cells
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 464.5, ALogP 3.01, HBA 7, HBD 2, PSA 108.7, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCOCC4)nn3c2)c1F
InChIKey: WPSIDGWGWFQAAJ-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 Malme3 cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 480.5, ALogP 2.25, HBA 8, HBD 2, PSA 117.93, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OC)nn3c2)c1F
InChIKey: IYQRNOWHHGWTPZ-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 Malme3 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.42, ALogP 2.42, HBA 7, HBD 2, PSA 114.69, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OCC)nn3c2)c1F
InChIKey: YOURXOWUYUXWOZ-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 Malme3 cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 439.44, ALogP 2.81, HBA 7, HBD 2, PSA 114.69, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OC(C)C)nn3c2)c1F
InChIKey: QZOFILITMYVOIR-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 Malme3 cells
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.47, ALogP 3.2, HBA 7, HBD 2, PSA 114.69, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OCCOC)nn3c2)c1F
InChIKey: YLKDOIGIDSJEKR-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 Malme3 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.47, ALogP 2.44, HBA 8, HBD 2, PSA 123.92, QED 0.44
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccccc4)nn3c2)c1F
InChIKey: ZMQCXSYWTICDLW-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 Malme3 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.49, ALogP 4.08, HBA 6, HBD 2, PSA 105.46, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccc(F)c4)nn3c2)c1F
InChIKey: UIJOJTVKVUWCIV-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 Malme3 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.48, ALogP 4.22, HBA 6, HBD 2, PSA 105.46, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccc(F)cc4)nn3c2)c1F
InChIKey: YTRWDVJJURISGM-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 Malme3 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 489.48, ALogP 4.22, HBA 6, HBD 2, PSA 105.46, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccnc4)nn3c2)c1F
InChIKey: IZVREKHUDCTCKU-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 Malme3 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.48, ALogP 3.47, HBA 7, HBD 2, PSA 118.35, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cnn(C)c4)nn3c2)c1F
InChIKey: IWLZUBPFJHWBBW-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 Malme3 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.48, ALogP 2.81, HBA 8, HBD 2, PSA 123.28, QED 0.42
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIKey: GVAXUAIZKLJWSB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.48, ALogP 3.58, HBA 6, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): Cn1nnnc1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIKey: VPBYZPLODGCQSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 419.51, ALogP 3.08, HBA 9, HBD 2, PSA 110, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1cccs1
InChIKey: NNQKMQAEDVSGIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.5, ALogP 3.68, HBA 7, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: SCIOTUWWAPZEBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.57, ALogP 5.28, HBA 6, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIKey: UGODIOOKONOGOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.53, ALogP 4.77, HBA 6, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): O=c1[nH]cnc2c1oc1ccc(Br)cc12
InChIKey: LCWIMYAVOHBYBI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.07, ALogP 2.43, HBA 3, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-VIFPVBQESA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-SECBINFHSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): N[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): N[C@@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: WSZGOCPQOSHGAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.2, ALogP 3.03, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): CO[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: YANNSWWYRMATEM-JTQLQIEISA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 378.23, ALogP 2.65, HBA 5, HBD 1, PSA 71.36, QED 0.76
Compound (SMILES): O=C(O)C1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: XQEZXMGUDOPHOF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 392.21, ALogP 2.34, HBA 5, HBD 2, PSA 99.43, QED 0.71
Compound (SMILES): O=c1[nH]c(C2CNC2)nc2c1oc1ccc(Br)cc12
InChIKey: VYHCLYDDXNTHAU-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 320.15, ALogP 2.12, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Br)cc12
InChIKey: IFSZNNCMCGMAHD-VIFPVBQESA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 334.17, ALogP 2.86, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c([C@H]2CCCN2)nc2c1oc1ccc(Br)cc12
InChIKey: IFSZNNCMCGMAHD-SECBINFHSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.17, ALogP 2.86, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c(C2CCCNC2)nc2c1oc1ccc(Br)cc12
InChIKey: XODCTWLLGVOGFI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.2, ALogP 2.9, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c(C2CCNCC2)nc2c1oc1ccc(Br)cc12
InChIKey: GVUXAQWOKREQBF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.2, ALogP 2.9, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): CC(N)c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: LGRJHSGKEBRDHI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.14, ALogP 2.45, HBA 4, HBD 2, PSA 84.91, QED 0.72
Compound (SMILES): CN1CCC[C@H]1c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: BNLHKRKGCKUVHA-JTQLQIEISA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.2, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.73
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](O)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: CNVDRXITZNMNTP-APPZFPTMSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.17, ALogP 1.83, HBA 5, HBD 3, PSA 91.15, QED 0.62
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](F)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: SCHVVSMHPGRYLE-APPZFPTMSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.16, ALogP 2.8, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@H](F)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: SCHVVSMHPGRYLE-CBAPKCEASA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 3618 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.16, ALogP 2.8, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c([C@@H]4CCCN4)nc3c2c1
InChIKey: PSJHTNRKPOXZIN-JTQLQIEISA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.3, ALogP 2.1, HBA 5, HBD 2, PSA 80.15, QED 0.75
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](F)CN2)nc2c1oc1ccc(Cl)cc12
InChIKey: ONHQPZWMSNCSPQ-APPZFPTMSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.71, ALogP 2.7, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c([C@@H]4C[C@@H](F)CN4)nc3c2c1
InChIKey: FZIXDSBXXBDCIU-XCBNKYQSSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 303.29, ALogP 2.05, HBA 5, HBD 2, PSA 80.15, QED 0.76
Compound (SMILES): CCN1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O
InChIKey: IAFFCLRJGRDXQR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.62, ALogP 2.86, HBA 6, HBD 2, PSA 116.05, QED 0.63
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CC(=O)N(CC)C3=O)C2)CC1
InChIKey: VETXGICRGOKEMQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.68, ALogP 3.51, HBA 6, HBD 2, PSA 102.06, QED 0.58
Compound (SMILES): CCN1C(=O)OC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O
InChIKey: OFFPSSKVZCJPPI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 499.59, ALogP 2.83, HBA 7, HBD 2, PSA 125.28, QED 0.67
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)OC(=O)N(CC)C3=O)CC1
InChIKey: CBCXHQRDLMXWEC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.65, ALogP 3.48, HBA 7, HBD 2, PSA 111.29, QED 0.62
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)NC(=O)N(CC)C3=O)CC1
InChIKey: ZGHGFDPBAVAWPZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 526.66, ALogP 3.05, HBA 6, HBD 3, PSA 114.09, QED 0.52
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N(CC)C(=O)N3C)CC1
InChIKey: RZKJMGGOHVLWLY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 540.69, ALogP 3.4, HBA 6, HBD 2, PSA 105.3, QED 0.57
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: CGCKKFFDYBVAMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=S(=O)(CCc1cnccn1)Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1
InChIKey: YRXHHDKZFCWSQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 426.5, ALogP 1.32, HBA 9, HBD 0, PSA 111.06, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1
InChIKey: PWKJNZKOROTLHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 362.45, ALogP 1.7, HBA 7, HBD 0, PSA 85.28, QED 0.8
Compound (SMILES): O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccc(F)cc1
InChIKey: JAUIOJAQQTUDNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 414.46, ALogP 2.49, HBA 7, HBD 0, PSA 85.28, QED 0.59
Compound (SMILES): Cn1ccc2cc(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)ccc21
InChIKey: ZTTVDKACTJBDHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 2.02, HBA 7, HBD 0, PSA 77.32, QED 0.68
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: YXULRTVZRGHXHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc(CO)c2)n1
InChIKey: SDAVLBYUVPQGLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.44, ALogP 1.02, HBA 7, HBD 1, PSA 92.62, QED 0.85
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]cnc3c2)n1
InChIKey: FQGJJMJBPHPEQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.44, ALogP 1.4, HBA 7, HBD 1, PSA 101.07, QED 0.74
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cnc3[nH]ccc3c2)n1
InChIKey: ZQAXZFDFIFNDJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 373.44, ALogP 1.4, HBA 7, HBD 1, PSA 101.07, QED 0.74
Compound (SMILES): C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: XMHSFTLIAYTIQQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 22950 nM (pChEMBL 4.639999866485596)
Descriptors: MW 386.48, ALogP 2.39, HBA 6, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): C[C@@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: XMHSFTLIAYTIQQ-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.48, ALogP 2.39, HBA 6, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CC3CCC(C2)O3)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: WLUUEQZPBDKNPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 398.49, ALogP 2.54, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NS(C)(=O)=O)cc2)n1
InChIKey: KDOUDNKSTLGXTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 0.9, HBA 8, HBD 1, PSA 118.56, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(NC(=O)c2ccno2)n1
InChIKey: PDUSMTDBBDWQRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.39, ALogP 0.1, HBA 9, HBD 1, PSA 127.52, QED 0.78
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIKey: CTTXJIASTBIXRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 485.54, ALogP 3.31, HBA 7, HBD 2, PSA 113.52, QED 0.55
Compound (SMILES): Cc1ccc(C)c(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c1
InChIKey: LSHOSZQLVLPEGG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Binding affinity to MERS-CoV papain-like protease by SPR analysis
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.49, ALogP 4.6, HBA 4, HBD 1, PSA 69.54, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1cccs1
InChIKey: HUWAMJAMAUCVCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.82, ALogP 4.06, HBA 4, HBD 2, PSA 66.4, QED 0.71