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Compound Detail

CHEMBL2048738

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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048738
Phase Preclinical
Structure Type MOL
InChI Key ZRHNNUICINOZIU-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
6.16
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.32
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 C26H21F3N4O2
MW 478.47
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.61

Activity Summary

EC50 3 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 EC50 5.91 5.825 1220.0 2
MOLT-3
CHEMBL614176
 EC50 5.46 5.46 3426.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 EC50 = 1220.0 nM 5.91 Antiproliferative activity against mouse BAF3 cells expressing Kit T607I mutant ... 22727638
BaF3 EC50 = 1817.0 nM 5.74 Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... 22727638
MOLT-3 EC50 = 3426.0 nM 5.46 Antiproliferative activity against human MOLT3 cells expressing FLT3 gene 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