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Compound Detail

CHEMBL61443

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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61443
Phase Preclinical
Structure Type MOL
InChI Key BHDJDVQPYHKLHE-AJCOFZJISA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
2.59
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23BrN2O4
MW 435.32
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.25

Activity Summary

EC50 1 meas. best 5.85
IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus A protease
CHEMBL2857
 EC50 5.85 5.85 1400.0 1
Human rhinovirus sp.
CHEMBL612470
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus A protease EC50 = 1400.0 nM 5.85 Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C 11985469
Human rhinovirus sp. IC50 = 1400.0 nM 5.85 Antiviral activity against Human rhinovirus 19112024

Literature References

PubMed DOI Target Context # Activities
11985469 10.1021/jm010435c Human rhinovirus A protease 2
11985469 10.1021/jm010435c HeLa 1
19112024 10.1016/j.bmc.2008.11.075 Human rhinovirus sp. 1

Data from ChEMBL 36 via Core Engine