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Compound Detail

CHEMBL4443002

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COc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3c4ccccc4c(N4CCOCC4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443002
Phase Preclinical
Structure Type MOL
InChI Key HLIBHBCEEBLKGB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

589.7
MW (Da)
5.27
ALogP
9
HBA
2
HBD
115.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H39N5O6
MW 589.69
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.54 5.54 2850.0 1
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 2850.0 nM 5.54 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 30776229
Unchecked IC50 = 3070.0 nM 5.51 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