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

CHEMBL5612730

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
CC(C)Oc1ccc(-c2cnoc2-c2ccnc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612730
Phase Preclinical
Structure Type MOL
InChI Key IIYHZKSIMILBAK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
5.34
ALogP
4
HBA
0
HBD
48.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O2
MW 330.39
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.31 6.31 489.0 1
KYSE-30
CHEMBL4513130
 IC50 5.82 5.82 1508.0 1
HCT-116
CHEMBL394
 IC50 5.35 5.35 4505.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 489.0 nM 6.31 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38901104
KYSE-30 IC50 = 1508.0 nM 5.82 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38901104
HCT-116 IC50 = 4505.0 nM 5.35 Antiproliferative activity against human HCT-116 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