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Compound Detail

CHEMBL5593630

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Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593630
Phase Preclinical
Structure Type MOL
InChI Key RCQPVRUOUOOIQR-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

475.7
MW (Da)
5.16
ALogP
5
HBA
2
HBD
53.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O2S
MW 475.66
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 810.0 nM 6.09 Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residue... 39102360

Literature References

PubMed DOI Target Context # Activities
39102360 10.1021/acs.jmedchem.4c00378 Replicase polyprotein 1ab 1
39102360 10.1021/acs.jmedchem.4c00378 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine