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Compound Detail

CHEMBL292942

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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2ccccc2OC1

Basic Information

ChEMBL ID CHEMBL292942
Phase Preclinical
Structure Type MOL
InChI Key SJQVINWPPHUDDQ-CRLUXQHQSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
1.59
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.55
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 C21H24N2O5
MW 384.43
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.38

Activity Summary

EC50 1 meas. best 5.92
IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus A protease
CHEMBL2857
EC50 5.92 5.92 1190.0 1
Human rhinovirus sp.
CHEMBL612470
IC50 5.92 5.92 1190.0 1

Activity Data Samples

Top measurements by pChEMBL value

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