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Compound Detail

CHEMBL363291

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COc1ccc2c(C(=O)c3ccccc3)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363291
Phase Preclinical
Structure Type MOL
InChI Key CWKVIAJHSDJCOI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
3.41
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO2
MW 251.28
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.27

Activity Summary

IC50 3 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.41 5.41 3939.0 1
MES-SA
CHEMBL614343
 IC50 5.09 5.09 8064.0 1
A549
CHEMBL392
 IC50 5.07 5.07 8562.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 3939.0 nM 5.41 Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... 15293996
MES-SA IC50 = 8064.0 nM 5.09 Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce... 15293996
A549 IC50 = 8562.0 nM 5.07 Concentration required for the 50% inhibition of human lung caner (A549) cell li... 15293996

Literature References

PubMed DOI Target Context # Activities
15293996 10.1021/jm049802l MCF7 1
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

Data from ChEMBL 36 via Core Engine