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Compound Detail

CHEMBL184628

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COc1ccc2cc(C)n(C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184628
Phase Preclinical
Structure Type MOL
InChI Key VQEIORYCRGIHFU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.67
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO5
MW 355.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.37 6.37 432.0 1
A549
CHEMBL392
 IC50 5.12 5.12 7533.0 1
MCF7
CHEMBL387
 IC50 5.1 5.1 7908.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 432.0 nM 6.37 Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... 15293996
A549 IC50 = 7533.0 nM 5.12 Concentration required for the 50% inhibition of human lung caner (A549) cell li... 15293996
MCF7 IC50 = 7908.0 nM 5.1 Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel... 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