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Compound Detail

CHEMBL2170246

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COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170246
Phase Preclinical
Structure Type MOL
InChI Key CQOBLMRYNHQZSW-UHFFFAOYSA-N

Known Names

BAS 01116019
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

400.4
MW (Da)
4.88
ALogP
4
HBA
2
HBD
84.4
PSA (Ų)
0.46
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 C24H20N2O4
MW 400.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 970.0 nM 6.01 Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine p... 22793255

Literature References

PubMed DOI Target Context # Activities
22793255 10.1021/jm3007245 Myeloperoxidase 5

Data from ChEMBL 36 via Core Engine