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Compound Detail

CHEMBL290416

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COc1ccccc1C1C(C(=O)OCCN(C)C)=C(C)N=C2SC(c3ccc(Cl)cc3Cl)=CN21

Basic Information

ChEMBL ID CHEMBL290416
Phase Preclinical
Structure Type MOL
InChI Key HDWTUYRDCPHOSH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

518.5
MW (Da)
5.84
ALogP
7
HBA
0
HBD
54.4
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25Cl2N3O3S
MW 518.47
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.09

Activity Summary

Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
10386938 10.1016/s0960-894x(99)00227-9 Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine