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

CHEMBL5178252

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
COc1cc2c3c(nccc3c1OC)C(=O)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178252
Phase Preclinical
Structure Type MOL
InChI Key NBDRDQPTXXYELY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
3.46
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13NO3
MW 291.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.66

Activity Summary

IC50 5 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.04 5.04 9200.0 1
T-24
CHEMBL614774
 IC50 4.74 4.74 18300.0 1
SK-OV-3
CHEMBL614925
 IC50 4.56 4.56 27400.0 1
WI-38
CHEMBL614391
 IC50 4.53 4.53 29700.0 1
HepG2
CHEMBL395
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 9200.0 nM 5.04 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 35092899
T-24 IC50 = 18300.0 nM 4.74 Antiproliferative activity against human T24 cells assessed as cell growth inhib... 35092899
SK-OV-3 IC50 = 27400.0 nM 4.56 Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... 35092899
WI-38 IC50 = 29700.0 nM 4.53 Antiproliferative activity against human WI-38 cells assessed as cell growth inh... 35092899
HepG2 IC50 = 35000.0 nM 4.46 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 35092899

Literature References

PubMed DOI Target Context # Activities
35092899 10.1016/j.ejmech.2022.114141 T-24 2
35092899 10.1016/j.ejmech.2022.114141 HepG2 1
35092899 10.1016/j.ejmech.2022.114141 MGC-803 1
35092899 10.1016/j.ejmech.2022.114141 SK-OV-3 1
35092899 10.1016/j.ejmech.2022.114141 WI-38 1

Data from ChEMBL 36 via Core Engine