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Compound Detail

CHEMBL89293

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CCC1=C(C(=O)OCN(C)C)C(c2ccccc2OC)N2C=C(c3c(Cl)cccc3Cl)SC2=N1

Basic Information

ChEMBL ID CHEMBL89293
Phase Preclinical
Structure Type MOL
InChI Key KLYZZUJGFXJUMA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

518.5
MW (Da)
6.19
ALogP
7
HBA
0
HBD
54.4
PSA (Ų)
0.32
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 -0.63

Activity Summary

Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 Ki = 1000.0 nM 6.0 Antagonist potency against cloned Metabotropic glutamate receptor 2 10893301

Literature References

PubMed DOI Target Context # Activities
10893301 10.1021/jm000007r Metabotropic glutamate receptor 1 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 2 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 4 1

Data from ChEMBL 36 via Core Engine