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Compound Detail

CHEMBL1917204

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Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917204
Phase Preclinical
Structure Type MOL
InChI Key QUIIIYITNGOFEI-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.56
ALogP
5
HBA
0
HBD
44.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13FN2O2S
MW 316.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Regulator of G-protein signaling 4
CHEMBL1795091
 IC50 7.52 7.52 30.0 2
Regulator of G-protein signaling 19
CHEMBL3707468
 IC50 6.92 6.92 120.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.82 6.73 150.0 2
Regulator of G-protein signaling 16
CHEMBL3707469
 IC50 5.46 5.46 3500.0 1
Regulator of G-protein signaling 8
CHEMBL2034803
 IC50 4.96 4.96 11000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Regulator of G-protein signaling 4 IC50 = 30.1 nM 7.52 Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein in... 22368763
Regulator of G-protein signaling 4 IC50 = 30.0 nM 7.52 Inhibitory Assay: FCPIA Characterization of RGS Inhibitory Activity: CCG-50014 (... -
Regulator of G-protein signaling 19 IC50 = 120.0 nM 6.92 Inhibitory Assay: FCPIA Characterization of RGS Inhibitory Activity: CCG-50014 (... -
Replicase polyprotein 1ab IC50 = 150.0 nM 6.82 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Replicase polyprotein 1ab IC50 = 230.0 nM 6.64 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Regulator of G-protein signaling 16 IC50 = 3500.0 nM 5.46 Inhibitory Assay: FCPIA Characterization of RGS Inhibitory Activity: CCG-50014 (... -
Regulator of G-protein signaling 8 IC50 = 11000.0 nM 4.96 Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein in... 22368763
Regulator of G-protein signaling 8 IC50 = 11000.0 nM 4.96 Inhibitory Assay: FCPIA Characterization of RGS Inhibitory Activity: CCG-50014 (... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
21916427 10.1021/jm101572n Unchecked 2
28621943 10.1021/acs.jnatprod.7b00112 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22368763 10.1021/ml200263y Regulator of G-protein signaling 4 1
22368763 10.1021/ml200263y Regulator of G-protein signaling 8 1
22368763 10.1021/ml200263y Unchecked 1
22368763 10.1021/ml200263y Muscarinic acetylcholine receptor M3 1
28621943 10.1021/acs.jnatprod.7b00112 HEK293 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Chymotrypsin 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine