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Compound Detail

CHEMBL2048730

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Cc1cn(-c2cc(NC(=O)c3cccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc(C(F)(F)F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048730
Phase Preclinical
Structure Type MOL
InChI Key MINSJXAFQKMCOK-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

544.5
MW (Da)
6.34
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.23
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 C29H23F3N6O2
MW 544.54
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.71

Activity Summary

EC50 4 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-3
CHEMBL614176
 EC50 6.49 6.49 325.0 1
BaF3
CHEMBL614524
 EC50 6.2 5.8533 637.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-3 EC50 = 325.0 nM 6.49 Antiproliferative activity against human MOLT3 cells expressing FLT3 gene 22727638
BaF3 EC50 = 637.0 nM 6.2 Antiproliferative activity against mouse BAF3 cells expressing Kit T607I mutant ... 22727638
BaF3 EC50 = 1315.0 nM 5.88 Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... 22727638
BaF3 EC50 = 3300.0 nM 5.48 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