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Compound Detail

CHEMBL186169

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COc1cc2[nH]cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186169
Phase Preclinical
Structure Type MOL
InChI Key JCEYPRGNFRAZQJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.44
ALogP
6
HBA
1
HBD
79.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO6
MW 371.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.12

Activity Summary

IC50 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.43 5.43 3708.0 1
MCF7
CHEMBL387
 IC50 5.03 5.03 9242.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 3708.0 nM 5.43 Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... 15293996
MCF7 IC50 = 9242.0 nM 5.03 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