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Compound Detail

CHEMBL3798256

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CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798256
Phase Preclinical
Structure Type MOL
InChI Key DFMZBEXLPWVTSV-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
2.65
ALogP
7
HBA
3
HBD
128.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F2N8O2S
MW 446.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 3 meas. best 8.1
EC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.1 7.4733 8.0 3
Serine/threonine-protein kinase B-raf
CHEMBL5145
 EC50 5.75 5.75 1780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 8.0 nM 8.1 Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylati... 27085672
Serine/threonine-protein kinase B-raf IC50 = 54.0 nM 7.27 Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphoryla... 27085672
Serine/threonine-protein kinase B-raf IC50 = 90.0 nM 7.05 Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation ... 27085672
Serine/threonine-protein kinase B-raf EC50 = 1780.0 nM 5.75 Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in E... 27085672

Literature References

PubMed DOI Target Context # Activities
27085672 10.1016/j.bmc.2016.03.055 Serine/threonine-protein kinase B-raf 6
27085672 10.1016/j.bmc.2016.03.055 Unchecked 2
27085672 10.1016/j.bmc.2016.03.055 Tyrosine-protein kinase ABL1 2
27085672 10.1016/j.bmc.2016.03.055 Rhodopsin kinase GRK1 1
27085672 10.1016/j.bmc.2016.03.055 Dual specificity mitogen-activated protein kinase kinase 5 1
27085672 10.1016/j.bmc.2016.03.055 Serine/threonine-protein kinase 32B 1
27085672 10.1016/j.bmc.2016.03.055 Serine/threonine-protein kinase Nek6 1
27085672 10.1016/j.bmc.2016.03.055 Casein kinase II subunit alpha 1
27085672 10.1016/j.bmc.2016.03.055 Dual specificity protein kinase CLK2 1
27085672 10.1016/j.bmc.2016.03.055 Ephrin type-A receptor 2 1
27085672 10.1016/j.bmc.2016.03.055 Mitogen-activated protein kinase kinase kinase 19 1
27085672 10.1016/j.bmc.2016.03.055 MAP kinase-interacting serine/threonine-protein kinase 1 1
27085672 10.1016/j.bmc.2016.03.055 Protein-tyrosine kinase 6 1
27085672 10.1016/j.bmc.2016.03.055 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27085672 10.1016/j.bmc.2016.03.055 Mast/stem cell growth factor receptor Kit 1
27085672 10.1016/j.bmc.2016.03.055 Aurora kinase A 1
27085672 10.1016/j.bmc.2016.03.055 TGF-beta receptor type-1 1
27085672 10.1016/j.bmc.2016.03.055 Tyrosine-protein kinase Fyn 1
27085672 10.1016/j.bmc.2016.03.055 Angiopoietin-1 receptor 1
27085672 10.1016/j.bmc.2016.03.055 LIM domain kinase 1 1

Data from ChEMBL 36 via Core Engine