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Compound Detail

CHEMBL5434245

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O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(Cl)c2)c(=O)n(-c2cccnc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434245
Phase Preclinical
Structure Type MOL
InChI Key MWAOOVAMKAOKJN-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.2
MW (Da)
3.05
ALogP
6
HBA
1
HBD
89.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12Cl2N4O3
MW 427.25
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

EC50 1 meas. best 6.3
IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.55 6.55 280.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 280.0 nM 6.55 Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-... 37849558
SARS-CoV-2 EC50 = 500.0 nM 6.3 Antiviral activity against SARS-CoV-2 expressing NLuc infected in VeroE6/TMPRSS2... 37849558

Literature References

PubMed DOI Target Context # Activities
37849558 10.1021/acsmedchemlett.3c00335 Replicase polyprotein 1ab 1
37849558 10.1021/acsmedchemlett.3c00335 SARS-CoV-2 1
37849558 10.1021/acsmedchemlett.3c00335 Unchecked 1

Data from ChEMBL 36 via Core Engine