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Compound Detail

CHEMBL3330969

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COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330969
Phase Preclinical
Structure Type MOL
InChI Key GEURYHJEFRROEF-UDWIEESQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
3.86
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.47
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 C24H19N3O5
MW 429.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 6.45 6.45 351.4 1
MV4-11
CHEMBL613835
 IC50 6.42 6.42 376.8 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.31 6.31 484.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 351.4 nM 6.45 Cytotoxicity against human MOLM13 cells assessed as cell viability after 48 hrs ... 25089810
MV4-11 IC50 = 376.8 nM 6.42 Cytotoxicity against human MV4-11 cells assessed as cell viability after 48 hrs ... 25089810
NON-PROTEIN TARGET IC50 = 484.8 nM 6.31 Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... 25089810

Literature References

PubMed DOI Target Context # Activities
25089810 10.1016/j.ejmech.2014.07.108 THP-1 2
25089810 10.1016/j.ejmech.2014.07.108 MOLM-13 1
25089810 10.1016/j.ejmech.2014.07.108 MV4-11 1
25089810 10.1016/j.ejmech.2014.07.108 Receptor-type tyrosine-protein kinase FLT3 1
25089810 10.1016/j.ejmech.2014.07.108 NON-PROTEIN TARGET 1
25089810 10.1016/j.ejmech.2014.07.108 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine