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Compound Detail

CHEMBL2048742

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CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC(C)=O)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048742
Phase Preclinical
Structure Type MOL
InChI Key BCXLDFKFEHFPNL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

564.6
MW (Da)
5.60
ALogP
5
HBA
3
HBD
93.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31F3N6O2
MW 564.61
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.55

Activity Summary

EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-3
CHEMBL614176
 EC50 8.4 8.4 4.0 1
BaF3
CHEMBL614524
 EC50 7.77 6.635 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-3 EC50 = 4.0 nM 8.4 Antiproliferative activity against human MOLT3 cells expressing FLT3 gene 22727638
BaF3 EC50 = 17.0 nM 7.77 Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... 22727638
BaF3 EC50 = 3169.0 nM 5.5 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