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Compound Detail

CHEMBL435582

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CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C#N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435582
Phase Preclinical
Structure Type MOL
InChI Key HOQAVGZLYRYHSO-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
3.66
ALogP
3
HBA
1
HBD
70.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O2S
MW 342.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.14

Activity Summary

EC50 12 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL4016
 EC50 6.82 6.1575 150.0 4
Glutamate receptor 4
CHEMBL3190
 EC50 6.54 6.394 290.0 5
Unchecked
CHEMBL612545
 EC50 6.54 6.54 290.0 1
Glutamate receptor 3
CHEMBL3595
 EC50 5.78 5.78 1660.0 1
Glutamate receptor 1
CHEMBL2009
 EC50 5.25 5.25 5650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 EC50 = 150.0 nM 6.82 Agonist activity at GluR2 receptor 20839777
Glutamate receptor 4 EC50 = 290.0 nM 6.54 Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells 11087558
Glutamate receptor 4 EC50 = 290.0 nM 6.54 Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 c... 11985477
Unchecked EC50 = 290.0 nM 6.54 Agonist activity at AMPA receptor by FLIPR assay 20839777
Glutamate receptor 4 EC50 = 290.0 nM 6.54 Inhibition of GluR4 expressed in HEK293 cells 20839777
Glutamate receptor 4 EC50 = 420.0 nM 6.38 Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 2 EC50 = 559.0 nM 6.25 Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 4 EC50 = 1061.0 nM 5.97 Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 2 EC50 = 1440.0 nM 5.84 Inhibition of GluR2 flop expressed in HEK cells 20839777
Glutamate receptor 3 EC50 = 1660.0 nM 5.78 Inhibition of GluR3 expressed in HEK cells 20839777
Glutamate receptor 2 EC50 = 1905.0 nM 5.72 Activity against human GLUR2 flop expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 1 EC50 = 5650.0 nM 5.25 Inhibition of GluR1 expressed in HEK cells 20839777

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 9
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 U2OS 7
16879964 10.1016/j.bmcl.2006.07.035 Glutamate receptor 4 2
16879964 10.1016/j.bmcl.2006.07.035 Glutamate receptor 2 2
20839777 10.1021/jm1000419 Glutamate receptor 2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
11087558 10.1021/jm0002836 Glutamate receptor 4 1
- 10.6019/CHEMBL3301361 No relevant target 1
20839777 10.1021/jm1000419 Glutamate receptor 1 1
20839777 10.1021/jm1000419 Glutamate receptor 3 1
20839777 10.1021/jm1000419 Glutamate receptor 4 1
20839777 10.1021/jm1000419 Unchecked 1

Data from ChEMBL 36 via Core Engine