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

CHEMBL5088565

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
COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C(=O)CNC(=O)OC(C)(C)C)cc1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088565
Phase Preclinical
Structure Type MOL
InChI Key HTYQJSXESVCNHQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
3.37
ALogP
8
HBA
1
HBD
112.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O8
MW 472.49
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-HEP1
CHEMBL614912
 IC50 4.4 4.4 39650.0 1
Unchecked
CHEMBL612545
 IC50 4.2 4.2 63250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-HEP1 IC50 = 39650.0 nM 4.4 Antiproliferative activity against human SK-HEP1 cells incubated for 24 hrs by a... 34038111
Unchecked IC50 = 63250.0 nM 4.2 Antiproliferative activity against human QSG7701 cells incubated for 24 hrs by a... 34038111

Literature References

PubMed DOI Target Context # Activities
34038111 10.1021/acs.jmedchem.1c00018 SK-HEP1 1
34038111 10.1021/acs.jmedchem.1c00018 Unchecked 1

Data from ChEMBL 36 via Core Engine