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Compound Detail

CHEMBL2338582

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O=C(N[C@H]1CCC[C@]2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338582
Phase Preclinical
Structure Type MOL
InChI Key WULJJNIUCIHCRO-OXJNMPFZSA-N
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

369.9
MW (Da)
3.62
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN3O2
MW 369.85
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 6.94
Ki 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 5
CHEMBL3227
 IC50 6.94 6.94 115.0 1
Metabotropic glutamate receptor 5
CHEMBL3227
 Ki 6.75 6.75 178.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.005 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 5 IC50 = 115.0 nM 6.94 Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibi... 23357634
Metabotropic glutamate receptor 5 Ki = 178.0 nM 6.75 Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60... 23357634

Literature References

PubMed DOI Target Context # Activities
23357634 10.1016/j.bmcl.2012.12.078 Plasma 3
23357634 10.1016/j.bmcl.2012.12.078 Brain 3
23357634 10.1016/j.bmcl.2012.12.078 Nucleic Acid 2
23357634 10.1016/j.bmcl.2012.12.078 Liver microsomes 2
23357634 10.1016/j.bmcl.2012.12.078 Metabotropic glutamate receptor 1 2
23357634 10.1016/j.bmcl.2012.12.078 Metabotropic glutamate receptor 5 2
23357634 10.1016/j.bmcl.2012.12.078 Liver 1
23357634 10.1016/j.bmcl.2012.12.078 ADMET 1

Data from ChEMBL 36 via Core Engine