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Compound Detail

CHEMBL3397757

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CCCC(=O)N1C/C(=C\c2ccco2)C(=O)/C(=C/c2ccco2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397757
Phase Preclinical
Structure Type MOL
InChI Key WPBYNCNGEHSCCJ-WFYKWJGLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.55
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.81
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 C19H19NO4
MW 325.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.33 4.33 47000.0 1
L1210
CHEMBL386
 IC50 4.19 4.19 65000.0 1
HeLa
CHEMBL399
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 47000.0 nM 4.33 Cytostatic activity against human CEM cells 25577711
L1210 IC50 = 65000.0 nM 4.19 Cytostatic activity against mouse L1210 cells 25577711
HeLa IC50 = 95000.0 nM 4.02 Cytostatic activity against human HeLa 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