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Compound Detail

CHEMBL4558120

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CC(=O)OCOC(=O)c1ccccc1-n1cccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4558120
Phase Preclinical
Structure Type MOL
InChI Key RLMOIZCONMFDNI-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
2.15
ALogP
5
HBA
0
HBD
57.5
PSA (Ų)
0.62
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 C14H13NO4
MW 259.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.42

Activity Summary

EC50 2 meas. best 4.55
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 4.55 4.55 28000.0 1
MM1.S
CHEMBL4296471
 EC50 4.0 4.0 99100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 28000.0 nM 4.55 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -
MM1.S EC50 = 99100.0 nM 4.0 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine