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Compound Detail

CHEMBL2112966

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CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C(=O)OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112966
Phase Preclinical
Structure Type MOL
InChI Key WYDNNTDOTHTKMT-UWUNEBHHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
4.75
ALogP
5
HBA
0
HBD
65.5
PSA (Ų)
0.53
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 C23H29NO4
MW 383.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 1
CHEMBL4477
 IC50 5.46 5.46 3428.0 1
Metabotropic glutamate receptor 1
CHEMBL3772
 IC50 5.2 5.2 6310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 1 IC50 = 3428.0 nM 5.46 Inhibitory concentration against rat metabotropic glutamate receptor 1 15771457
Metabotropic glutamate receptor 1 IC50 = 6310.0 nM 5.2 Inhibitory concentration against human metabotropic glutamate receptor 15771457

Literature References

PubMed DOI Target Context # Activities
15771457 10.1021/jm049499o Metabotropic glutamate receptor 1 2
15771457 10.1021/jm049499o Homo sapiens 1

Data from ChEMBL 36 via Core Engine