Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5611903

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(C(=O)n2c(C)nc3ccccc32)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5611903
Phase Preclinical
Structure Type MOL
InChI Key HFAJFLUFWKCXAE-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.48
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13FN2O
MW 268.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.80

Activity Summary

IC50 8 meas. best 6.83
EC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.83 6.825 147.9 2
Unchecked
CHEMBL612545
 IC50 6.68 6.115 210.0 4
Replicase polyprotein 1ab
CHEMBL4888440
 IC50 5.58 5.58 2600.0 2
Human coronavirus 229E
CHEMBL613837
 EC50 4.59 4.59 25400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 147.91 nM 6.83 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 150.0 nM 6.82 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Unchecked IC50 = 210.0 nM 6.68 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Unchecked IC50 = 213.8 nM 6.67 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Replicase polyprotein 1ab IC50 = 2600.0 nM 5.58 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Replicase polyprotein 1ab IC50 = 2630.27 nM 5.58 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Unchecked IC50 = 2754.23 nM 5.56 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Human coronavirus 229E EC50 = 25400.0 nM 4.59 Antiviral activity against HCoV-229E expressing renilla luciferase reporter gene... 39068863

Literature References

PubMed DOI Target Context # Activities
39068863 10.1016/j.ejmech.2024.116707 Unchecked 5
39068863 10.1016/j.ejmech.2024.116707 Replicase polyprotein 1ab 4
39068863 10.1016/j.ejmech.2024.116707 Calpain-1 catalytic subunit 1
39068863 10.1016/j.ejmech.2024.116707 Human coronavirus 229E 1

Data from ChEMBL 36 via Core Engine