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Compound Detail

CHEMBL185335

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N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccs1)[C@]2(F)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185335
Phase Preclinical
Structure Type MOL
InChI Key IWFFLAJIGMLBFZ-OAEYFNCWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
0.86
ALogP
5
HBA
3
HBD
109.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14FNO5S
MW 315.32
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.06

Activity Summary

Ki 1 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 Ki 8.06 8.06 8.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 Ki = 8.79 nM 8.06 Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in C... 15317467

Literature References

PubMed DOI Target Context # Activities
15317467 10.1021/jm0400294 Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine