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Compound Detail

CHEMBL3798195

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O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798195
Phase Preclinical
Structure Type MOL
InChI Key JTESGLUEGOKQOX-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
3.63
ALogP
8
HBA
3
HBD
138.4
PSA (Ų)
0.33
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 C21H14F2N8O2S
MW 480.46
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.54

Activity Summary

IC50 4 meas. best 9.0
EC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.0 8.6 1.0 4
Serine/threonine-protein kinase B-raf
CHEMBL5145
 EC50 7.16 6.635 70.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 1.0 nM 9.0 Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation ... 27085672
Serine/threonine-protein kinase B-raf IC50 = 1.0 nM 9.0 Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylati... 27085672
Serine/threonine-protein kinase B-raf IC50 = 4.0 nM 8.4 Enzyme Assay: To check the B-Raf kinase inhibitory activity of the compounds of ... -
Serine/threonine-protein kinase B-raf IC50 = 10.0 nM 8.0 Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphoryla... 27085672
Serine/threonine-protein kinase B-raf EC50 = 70.0 nM 7.16 Cell Activity Inhibition Assay: To check the B-Raf cell activity inhibitory capa... -
Serine/threonine-protein kinase B-raf EC50 = 786.0 nM 6.11 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 5
27085672 10.1016/j.bmc.2016.03.055 Unchecked 2

Data from ChEMBL 36 via Core Engine