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Compound Detail

CHEMBL1214619

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Cc1nc2c(Oc3cccc(NC(=O)c4cccc(C(C)(C)C)c4)c3)ccnc2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214619
Phase Preclinical
Structure Type MOL
InChI Key QYVNWNMUPGUBQA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.97
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O3
MW 428.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.0 6.92 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 10.0 nM 8.0 Inhibition of B-Raf V600E mutant 20597484
Serine/threonine-protein kinase B-raf IC50 = 1430.0 nM 5.84 Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 ce... 20597484

Literature References

PubMed DOI Target Context # Activities
20597484 10.1021/jm100383b Serine/threonine-protein kinase B-raf 2
20597484 10.1021/jm100383b NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine