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Compound Detail

CHEMBL4554119

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CC(=O)OCOC(=O)c1ccccc1N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554119
Phase Preclinical
Structure Type MOL
InChI Key JEWTWIMHICCBSE-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
1.20
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.61
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 C14H17NO5
MW 279.29
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.57

Activity Summary

EC50 2 meas. best 4.64
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 4.64 4.64 22800.0 1
MM1.S
CHEMBL4296471
 EC50 4.14 4.14 71900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 22800.0 nM 4.64 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -
MM1.S EC50 = 71900.0 nM 4.14 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine