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Compound Detail

CHEMBL2048735

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CCN1CCN(Cc2ccc(C(=O)Nc3cccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048735
Phase Preclinical
Structure Type MOL
InChI Key JNTWFZMEHYELDP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

590.6
MW (Da)
5.99
ALogP
5
HBA
3
HBD
93.4
PSA (Ų)
0.23
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 C32H33F3N6O2
MW 590.65
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.67

Activity Summary

EC50 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-3
CHEMBL614176
 EC50 8.3 8.3 5.0 1
BaF3
CHEMBL614524
 EC50 7.51 6.68 31.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-3 EC50 = 5.0 nM 8.3 Antiproliferative activity against human MOLT3 cells expressing FLT3 gene 22727638
BaF3 EC50 = 31.0 nM 7.51 Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... 22727638
BaF3 EC50 = 1424.0 nM 5.85 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