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Compound Detail

CHEMBL3397742

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CCCCCCCC/C=C\CCCCCCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397742
Phase Preclinical
Structure Type MOL
InChI Key OZHHEXVNCVWIDR-KILMSNGCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

539.8
MW (Da)
9.60
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H49NO2
MW 539.80
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.09

Activity Summary

IC50 3 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.6 4.6 25000.0 1
L1210
CHEMBL386
 IC50 4.24 4.24 58000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 25000.0 nM 4.6 Cytostatic activity against human HeLa cells 25577711
L1210 IC50 = 58000.0 nM 4.24 Cytostatic activity against mouse L1210 cells 25577711
CCRF-CEM IC50 = 70000.0 nM 4.16 Cytostatic activity against human CEM 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