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Compound Detail

CHEMBL2048737

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Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc(C(F)(F)F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048737
Phase Preclinical
Structure Type MOL
InChI Key QAHOFIFSNPBAAC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

558.6
MW (Da)
6.65
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H25F3N6O2
MW 558.56
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.65

Activity Summary

EC50 3 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 EC50 7.11 6.325 78.0 2
MOLT-3
CHEMBL614176
 EC50 6.25 6.25 559.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 EC50 = 78.0 nM 7.11 Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... 22727638
MOLT-3 EC50 = 559.0 nM 6.25 Antiproliferative activity against human MOLT3 cells expressing FLT3 gene 22727638
BaF3 EC50 = 2908.0 nM 5.54 Antiproliferative activity against mouse BAF3 cells expressing Kit T607I mutant ... 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