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Compound Detail

CHEMBL62353

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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2ccc(Br)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62353
Phase Preclinical
Structure Type MOL
InChI Key VUJUKPADIHZTDG-BOYOMHKPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.3
MW (Da)
3.35
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.49
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 C22H23BrN2O4
MW 459.34
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.14

Activity Summary

EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus A protease
CHEMBL2857
 EC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus A protease EC50 = 180.0 nM 6.75 Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C 11985469

Literature References

PubMed DOI Target Context # Activities
11985469 10.1021/jm010435c Human rhinovirus A protease 2
11985469 10.1021/jm010435c HeLa 1

Data from ChEMBL 36 via Core Engine