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

CHEMBL5558956

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
COc1ccc(N2CCN(c3cc(=O)oc4ccccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558956
Phase Preclinical
Structure Type MOL
InChI Key KHPSZASQIAZHBG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.13
ALogP
5
HBA
0
HBD
45.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O3
MW 336.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.74 4.74 18110.0 1
HCT-116
CHEMBL394
 IC50 4.73 4.73 18700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 18110.0 nM 4.74 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38150962
HCT-116 IC50 = 18700.0 nM 4.73 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38150962

Literature References

PubMed DOI Target Context # Activities
38150962 10.1016/j.ejmech.2023.116079 MGC-803 1
38150962 10.1016/j.ejmech.2023.116079 HCT-116 1
38150962 10.1016/j.ejmech.2023.116079 KYSE-30 1

Data from ChEMBL 36 via Core Engine