Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3397737

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397737
Phase Preclinical
Structure Type MOL
InChI Key IYUQHCRZJUYOPP-OZNQKUEASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
4.37
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.77
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 C23H23NO2
MW 345.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.38

Activity Summary

IC50 3 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.43 5.43 3700.0 1
HeLa
CHEMBL399
 IC50 5.41 5.41 3900.0 1
L1210
CHEMBL386
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3700.0 nM 5.43 Cytostatic activity against human CEM cells 25577711
HeLa IC50 = 3900.0 nM 5.41 Cytostatic activity against human HeLa cells 25577711
L1210 IC50 = 14000.0 nM 4.85 Cytostatic activity against mouse L1210 cells 25577711

Literature References

PubMed DOI Target Context # Activities
25577711 10.1016/j.bmc.2014.12.042 CCRF-CEM 1
25577711 10.1016/j.bmc.2014.12.042 HeLa 1
25577711 10.1016/j.bmc.2014.12.042 L1210 1
25577711 10.1016/j.bmc.2014.12.042 ADMET 1

Data from ChEMBL 36 via Core Engine