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

CHEMBL4514483

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
Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2c3ccccc3c(N3CCC(N4CCCCC4)CC3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514483
Phase Preclinical
Structure Type MOL
InChI Key WYPKCWKXCLFPEX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

578.8
MW (Da)
5.52
ALogP
8
HBA
2
HBD
100.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H46N6O4
MW 578.76
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.44 5.44 3610.0 1
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3610.0 nM 5.44 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 30776229
Unchecked IC50 = 3610.0 nM 5.44 Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab... 30776229

Literature References

PubMed DOI Target Context # Activities
30776229 10.1021/acs.jmedchem.8b01689 Unchecked 2
30776229 10.1021/acs.jmedchem.8b01689 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine