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Compound Detail

CHEMBL2048731

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O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048731
Phase Preclinical
Structure Type MOL
InChI Key RLXJMGTZKCZRBR-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
5.85
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19F3N4O2
MW 464.45
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.65

Activity Summary

EC50 4 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 EC50 6.63 5.9633 232.0 3
MOLT-3
CHEMBL614176
 EC50 5.77 5.77 1713.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 EC50 = 232.0 nM 6.63 Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... 22727638
BaF3 EC50 = 1519.0 nM 5.82 Antiproliferative activity against mouse BAF3 cells expressing Kit T607I mutant ... 22727638
MOLT-3 EC50 = 1713.0 nM 5.77 Antiproliferative activity against human MOLT3 cells expressing FLT3 gene 22727638
BaF3 EC50 = 3600.0 nM 5.44 Antiproliferative activity against wild type mouse BAF3 cells 22727638

Literature References

PubMed DOI Target Context # Activities
22727638 10.1016/j.bmcl.2012.05.107 BaF3 3
22727638 10.1016/j.bmcl.2012.05.107 MOLT-3 1

Data from ChEMBL 36 via Core Engine