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

CHEMBL5618265

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
CCN(CC)c1ccc2cc(C(=O)Oc3cccc(/C=C/C(=O)NO)c3)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618265
Phase Preclinical
Structure Type MOL
InChI Key UGACISCUHDUHFM-DHZHZOJOSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
3.38
ALogP
7
HBA
2
HBD
109.1
PSA (Ų)
0.15
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O6
MW 422.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

IC50 4 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.15 5.15 7010.0 1
HCT-116
CHEMBL394
 IC50 5.15 5.15 7010.0 1
HepG2
CHEMBL395
 IC50 5.15 5.15 7010.0 1
HeLa
CHEMBL399
 IC50 5.15 5.15 7010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 7010.0 nM 5.15 Antiproliferative activity against human HCT-116 cells 37875056
HepG2 IC50 = 7010.0 nM 5.15 Antiproliferative activity against human HepG2 cells 37875056
MCF7 IC50 = 7010.0 nM 5.15 Antiproliferative activity against human MCF7 cells 37875056
HeLa IC50 = 7010.0 nM 5.15 Antiproliferative activity against human HeLa cells 37875056

Literature References

PubMed DOI Target Context # Activities
37875056 10.1016/j.ejmech.2023.115879 HCT-116 1
37875056 10.1016/j.ejmech.2023.115879 HepG2 1
37875056 10.1016/j.ejmech.2023.115879 MCF7 1
37875056 10.1016/j.ejmech.2023.115879 HeLa 1

Data from ChEMBL 36 via Core Engine