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

CHEMBL1163469

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
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163469
Phase Preclinical
Structure Type MOL
InChI Key ZAHZPIJEVUKLOA-JQJBXXCASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

559.7
MW (Da)
5.34
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H33N3O4
MW 559.67
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.15

Activity Summary

IC50 2 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.72 8.72 1.9 1
A549
CHEMBL392
 IC50 7.51 7.51 30.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1.9 nM 8.72 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 20334960
A549 IC50 = 30.8 nM 7.51 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 20334960

Literature References

PubMed DOI Target Context # Activities
20334960 10.1016/j.ejmech.2010.02.035 HepG2 1
20334960 10.1016/j.ejmech.2010.02.035 NON-PROTEIN TARGET 1
20334960 10.1016/j.ejmech.2010.02.035 MCF7 1
20334960 10.1016/j.ejmech.2010.02.035 A549 1
20334960 10.1016/j.ejmech.2010.02.035 Ca9-22 1
20334960 10.1016/j.ejmech.2010.02.035 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine