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Compound Detail

CHEMBL3335372

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CCc1cccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335372
Phase Preclinical
Structure Type MOL
InChI Key XWYAQRNOHRWIKN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
5.03
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O2
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.31

Activity Summary

EC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 EC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf EC50 = 100.0 nM 7.0 Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based a... 25221654

Literature References

PubMed DOI Target Context # Activities
25221654 10.1021/ml5002272 Serine/threonine-protein kinase B-raf 2

Data from ChEMBL 36 via Core Engine