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

CHEMBL5613676

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
c1ccc2c(-c3oncc3-c3ccc4c(c3)CCO4)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613676
Phase Preclinical
Structure Type MOL
InChI Key DBOBQLHLRFMCIK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
4.49
ALogP
4
HBA
0
HBD
48.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O2
MW 314.34
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 6.14 6.14 723.0 1
MGC-803
CHEMBL3706566
 IC50 5.67 5.67 2123.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 723.0 nM 6.14 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38901104
MGC-803 IC50 = 2123.0 nM 5.67 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38901104

Literature References

PubMed DOI Target Context # Activities
38901104 10.1016/j.ejmech.2024.116611 MGC-803 1
38901104 10.1016/j.ejmech.2024.116611 KYSE-30 1
38901104 10.1016/j.ejmech.2024.116611 HCT-116 1

Data from ChEMBL 36 via Core Engine