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Compound Detail

CHEMBL4571749

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CC(=O)OCOC(=O)c1ccccc1-n1c(C)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571749
Phase Preclinical
Structure Type MOL
InChI Key JBNHRAVJEXOGBH-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.77
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 C16H17NO4
MW 287.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.33

Activity Summary

EC50 3 meas. best 5.0
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 EC50 5.0 5.0 10000.0 1
NCI-H2171
CHEMBL2366213
 EC50 4.68 4.68 20700.0 1
MM1.S
CHEMBL4296471
 EC50 4.28 4.28 52300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat EC50 = 10000.0 nM 5.0 Cytotoxic activity against human Jurkat cells assessed as reduction in cell viab... -
NCI-H2171 EC50 = 20700.0 nM 4.68 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -
MM1.S EC50 = 52300.0 nM 4.28 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine