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Compound Detail

CHEMBL2048741

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CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)o3)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048741
Phase Preclinical
Structure Type MOL
InChI Key RQCBKBNLPAIXDM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

580.6
MW (Da)
5.58
ALogP
6
HBA
3
HBD
106.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31F3N6O3
MW 580.61
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.76

Activity Summary

EC50 4 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-3
CHEMBL614176
 EC50 7.48 7.48 33.0 1
BaF3
CHEMBL614524
 EC50 6.07 5.54 845.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-3 EC50 = 33.0 nM 7.48 Antiproliferative activity against human MOLT3 cells expressing FLT3 gene 22727638
BaF3 EC50 = 845.0 nM 6.07 Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... 22727638
BaF3 EC50 = 5300.0 nM 5.28 Antiproliferative activity against wild type mouse BAF3 cells 22727638
BaF3 EC50 = 5366.0 nM 5.27 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