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Compound Detail

CHEMBL2048734

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CNC(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048734
Phase Preclinical
Structure Type MOL
InChI Key JKQLZAPTNOXNDG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.94
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4O2
MW 334.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.44

Activity Summary

EC50 3 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 EC50 6.59 6.145 256.0 2
MOLT-3
CHEMBL614176
 EC50 5.43 5.43 3752.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 EC50 = 256.0 nM 6.59 Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... 22727638
BaF3 EC50 = 2000.0 nM 5.7 Antiproliferative activity against wild type mouse BAF3 cells 22727638
MOLT-3 EC50 = 3752.0 nM 5.43 Antiproliferative activity against human MOLT3 cells expressing FLT3 gene 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