Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4537401

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1-n1c(C)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4537401
Phase Preclinical
Structure Type MOL
InChI Key RUVSDMNUJXMNTQ-LUOAPIJWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
2.44
ALogP
10
HBA
3
HBD
152.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O7
MW 494.50
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.68

Activity Summary

EC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 5.62 5.62 2400.0 1
MM1.S
CHEMBL4296471
 EC50 4.66 4.66 21800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 2400.0 nM 5.62 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -
MM1.S EC50 = 21800.0 nM 4.66 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine