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

CHEMBL5169323

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
O=C(Sc1ncccn1)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5169323
Phase Preclinical
Structure Type MOL
InChI Key JNFJWTCLKULUSB-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
2.89
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9N3OS
MW 255.30
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.19

Activity Summary

IC50 6 meas. best 7.96
Ki 2 meas. best 7.85
EC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.96 7.95 11.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 7.85 7.85 14.0 2
Unchecked
CHEMBL612545
 IC50 7.22 6.7533 60.0 3
Replicase polyprotein 1ab
CHEMBL5118
 IC50 7.21 7.21 61.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.96 6.96 111.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 11.0 nM 7.96 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... 37244162
Replicase polyprotein 1ab IC50 = 11.4 nM 7.94 Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... 35709506
Replicase polyprotein 1ab Ki = 14.1 nM 7.85 Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... 35709506
Replicase polyprotein 1ab Ki = 14.0 nM 7.85 Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant by ... 37244162
Unchecked IC50 = 60.0 nM 7.22 Inhibition of recombinant SARS CoV-1 main protease expressed using MCA-AVLQSGFR-... 35709506
Replicase polyprotein 1ab IC50 = 61.0 nM 7.21 Inhibition of recombinant SARS-CoV-1 Main protease 37244162
SARS-CoV-2 EC50 = 111.0 nM 6.96 Antiviral activity against SARS-COV 2 infected in human Calu-3 cells assessed as... 35709506
Unchecked IC50 = 303.0 nM 6.52 Inhibition of MERS-CoV -Mpro using Ac-Abu-Tle-Leu-Gln-ACC as substrate incubated... 35709506
Unchecked IC50 = 302.0 nM 6.52 Inhibition of MERS-CoV Main protease 37244162

Literature References

PubMed DOI Target Context # Activities
35709506 10.1021/acs.jmedchem.2c00636 Replicase polyprotein 1ab 3
35709506 10.1021/acs.jmedchem.2c00636 Unchecked 3
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 3
35709506 10.1021/acs.jmedchem.2c00636 Calu-3 1
35709506 10.1021/acs.jmedchem.2c00636 Vero 76 1
35709506 10.1021/acs.jmedchem.2c00636 SARS-CoV-2 1
37244162 10.1016/j.ejmech.2023.115491 Unchecked 1

Data from ChEMBL 36 via Core Engine