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Compound Detail

CHEMBL29024

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CC(C)(C)c1snc(O)c1C[C@H](N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29024
Phase Preclinical
Structure Type MOL
InChI Key FHWOAQCPEFTDOQ-LURJTMIESA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
1.10
ALogP
5
HBA
3
HBD
96.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H16N2O3S
MW 244.32
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.03

Activity Summary

EC50 7 meas. best 7.0
IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 EC50 7.0 7.0 100.0 1
Glutamate receptor ionotropic, kainate 5
CHEMBL2675
 EC50 7.0 7.0 100.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 6.57 6.57 270.0 1
Glutamate receptor ionotropic kainate 2
CHEMBL3395
 EC50 5.31 5.31 4900.0 1
Glutamate receptor 1
CHEMBL2009
 EC50 5.28 5.28 5200.0 2
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 4.85 4.85 14000.0 1
Glutamate receptor 4
CHEMBL3190
 EC50 4.7 4.7 20000.0 1
Glutamate receptor 3
CHEMBL3595
 EC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 5 EC50 = 100.0 nM 7.0 Electrophysiological data on Xenopus oocytes, expressing homomeric kainate recep... 12672235
Glutamate receptor ionotropic, kainate 1 EC50 = 100.0 nM 7.0 Agonist activity at GluK1 (unknown origin) 23121096
Glutamate receptor ionotropic, AMPA IC50 = 270.0 nM 6.57 Ability to displace [3H]AMPA radioligand at Ionotropic glutamate receptor AMPA i... 12672235
Glutamate receptor ionotropic kainate 2 EC50 = 4900.0 nM 5.31 Electrophysiological data on Xenopus oocytes, expressing heteromeric Ionotropic ... 12672235
Glutamate receptor 1 EC50 = 5200.0 nM 5.28 Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic gl... 12672235
Glutamate receptor 1 EC50 = 5200.0 nM 5.28 Agonist activity at GluA1 (unknown origin) 23121096
Glutamate receptor ionotropic, kainate IC50 = 14000.0 nM 4.85 Ability to displace [3H]-kainic acid radioligand at kainate receptor in rat cort... 12672235
Glutamate receptor 4 EC50 = 20000.0 nM 4.7 Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic gl... 12672235
Glutamate receptor 3 EC50 = 32000.0 nM 4.5 Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic gl... 12672235

Literature References

PubMed DOI Target Context # Activities
12672235 10.1021/jm0204441 Glutamate receptor ionotropic kainate 2 2
12672235 10.1021/jm0204441 Glutamate receptor ionotropic, AMPA 1
12672235 10.1021/jm0204441 Glutamate receptor ionotropic, kainate 1
12672235 10.1021/jm0204441 Unchecked 1
12672235 10.1021/jm0204441 Glutamate receptor 1 1
12672235 10.1021/jm0204441 Glutamate receptor 3 1
12672235 10.1021/jm0204441 Glutamate receptor 4 1
12672235 10.1021/jm0204441 Glutamate receptor ionotropic, kainate 5 1
23121096 10.1021/jm3011433 Glutamate receptor ionotropic, kainate 1 1
23121096 10.1021/jm3011433 Glutamate receptor 1 1

Data from ChEMBL 36 via Core Engine