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

CHEMBL3354461

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
COc1ccc(-c2cnco2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354461
Phase Preclinical
Structure Type MOL
InChI Key WWTDBJIWQKDBSY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

175.2
MW (Da)
2.35
ALogP
3
HBA
0
HBD
35.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9NO2
MW 175.19
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.75

Activity Summary

EC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyricularia oryzae
CHEMBL612925
 EC50 5.4 5.4 4000.0 1
HeLa
CHEMBL399
 EC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyricularia oryzae EC50 = 4000.0 nM 5.4 Antimicrobial activity against Magnaporthe oryzae incubated at 28 degC for 48 hr... 25488842
HeLa EC50 = 30000.0 nM 4.52 Cytotoxic activity against human HeLa cells after 48 hrs by WST8 assay 25488842

Literature References

PubMed DOI Target Context # Activities
25488842 10.1016/j.bmcl.2014.11.042 Caenorhabditis elegans 3
25488842 10.1016/j.bmcl.2014.11.042 D-amino-acid oxidase 1
29053266 10.1021/acs.jmedchem.7b01228 BT-549 1
29053266 10.1021/acs.jmedchem.7b01228 HCC70 1
29053266 10.1021/acs.jmedchem.7b01228 HCC1937 1
29053266 10.1021/acs.jmedchem.7b01228 MDA-MB-453 1
29053266 10.1021/acs.jmedchem.7b01228 MDA-MB-231 1
25488842 10.1016/j.bmcl.2014.11.042 D-aspartate oxidase 3 1
25488842 10.1016/j.bmcl.2014.11.042 D-aspartate oxidase 1 1
25488842 10.1016/j.bmcl.2014.11.042 D-aspartate oxidase 2 1
25488842 10.1016/j.bmcl.2014.11.042 NON-PROTEIN TARGET 1
25488842 10.1016/j.bmcl.2014.11.042 HeLa 1
25488842 10.1016/j.bmcl.2014.11.042 Plasmodium falciparum 1
25488842 10.1016/j.bmcl.2014.11.042 Pyricularia oryzae 1
25488842 10.1016/j.bmcl.2014.11.042 Candida albicans 1
25488842 10.1016/j.bmcl.2014.11.042 Aspergillus fumigatus 1
25488842 10.1016/j.bmcl.2014.11.042 Staphylococcus aureus 1
25488842 10.1016/j.bmcl.2014.11.042 Escherichia coli 1

Data from ChEMBL 36 via Core Engine