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Compound Detail

CHEMBL2146821

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O=C(c1ccc2c(c1)OCCO2)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2146821
Phase Preclinical
Structure Type MOL
InChI Key BPVYXZWZQODMJH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.3
MW (Da)
5.35
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18BrFN2O3
MW 481.32
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2710.0 nM 5.57 Inhibition of full length GST-tagged mouse B-Raf V600E mutant-mediated MEK1 phos... 22985962

Literature References

PubMed DOI Target Context # Activities
22985962 10.1016/j.bmc.2012.08.043 Unchecked 1
22985962 10.1016/j.bmc.2012.08.043 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine