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Compound Detail

CHEMBL2146840

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COc1ccc(C2=NN(C(=O)C3COc4ccccc4O3)C(c3cccc(F)c3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2146840
Phase Preclinical
Structure Type MOL
InChI Key TWTHDBJMRQWRBZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
4.35
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.62
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 C25H21FN2O4
MW 432.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.25 5.25 5570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5570.0 nM 5.25 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