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Compound Detail

CHEMBL4528956

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CC(=O)OCOC(=O)c1ccc(Cl)cc1-n1c(C)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4528956
Phase Preclinical
Structure Type MOL
InChI Key QABIFALPQALAPH-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

321.8
MW (Da)
3.42
ALogP
5
HBA
0
HBD
57.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClNO4
MW 321.76
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.53

Activity Summary

EC50 2 meas. best 4.15
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 4.15 4.15 70300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 70300.0 nM 4.15 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -

Data from ChEMBL 36 via Core Engine