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Compound Detail

CHEMBL3397745

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CCCCCCCC/C=C\CCCCCCCC(=O)N1C/C(=C\c2ccc(C(=O)OCC)cc2)C(=O)/C(=C/c2ccc(C(=O)OCC)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397745
Phase Preclinical
Structure Type MOL
InChI Key RJIMAVWZHVYTIP-OYMTXNDESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

683.9
MW (Da)
9.96
ALogP
6
HBA
0
HBD
90.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H57NO6
MW 683.93
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 0.02

Activity Summary

IC50 3 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.58 4.58 26000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.54 4.54 29000.0 1
L1210
CHEMBL386
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 26000.0 nM 4.58 Cytostatic activity against human HeLa cells 25577711
CCRF-CEM IC50 = 29000.0 nM 4.54 Cytostatic activity against human CEM cells 25577711
L1210 IC50 = 29000.0 nM 4.54 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