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Compound Detail

CHEMBL363939

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COc1ccc2c(ccn2C(=O)c2ccc(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363939
Phase Preclinical
Structure Type MOL
InChI Key GJOVTQRWHRQVMP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
3.36
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO4
MW 311.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.35 5.35 4488.0 1
NUGC-3
CHEMBL614208
 IC50 5.02 5.02 9625.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 4488.0 nM 5.35 Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... 15293996
NUGC-3 IC50 = 9625.0 nM 5.02 Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce... 15293996

Literature References

PubMed DOI Target Context # Activities
15293996 10.1021/jm049802l NUGC-3 1
15293996 10.1021/jm049802l MKN-45 1
15293996 10.1021/jm049802l MES-SA 1
15293996 10.1021/jm049802l A549 1
15293996 10.1021/jm049802l MCF7 1

Data from ChEMBL 36 via Core Engine