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Compound Detail

CHEMBL586628

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CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL586628
Phase Preclinical
Structure Type MOL
InChI Key IGUWUTUJRGNIDR-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.53
ALogP
6
HBA
0
HBD
53.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O3S
MW 340.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.37

Activity Summary

IC50 12 meas. best 6.85
EC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.85 6.674 140.0 5
Replicase polyprotein 1ab
CHEMBL4888440
 IC50 6.73 6.725 186.2 2
Prothrombin
CHEMBL204
 IC50 6.25 6.25 556.5 1
Unchecked
CHEMBL612545
 IC50 5.77 5.685 1698.2 4
Human coronavirus 229E
CHEMBL613837
 EC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 140.0 nM 6.85 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 140.0 nM 6.85 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 144.54 nM 6.84 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 186.21 nM 6.73 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Replicase polyprotein 1ab IC50 = 190.0 nM 6.72 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Replicase polyprotein 1ab IC50 = 380.0 nM 6.42 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 390.0 nM 6.41 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Prothrombin IC50 = 556.46 nM 6.25 PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay:... -
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Unchecked IC50 = 1698.24 nM 5.77 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Unchecked IC50 = 2511.89 nM 5.6 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Human coronavirus 229E EC50 = 7300.0 nM 5.14 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 Replicase polyprotein 1ab 9
39068863 10.1016/j.ejmech.2024.116707 Unchecked 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
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