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Compound Detail

CHEMBL1629855

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Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1629855
Phase Preclinical
Structure Type MOL
InChI Key LYTVXCQQTLUEQR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
6.16
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F3N3O
MW 423.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 IC50 8.7 8.61 2.0 2
Metabotropic glutamate receptor 2
CHEMBL5137
 IC50 7.85 6.97 14.0 3
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 6.57 6.57 270.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.32 5.32 4800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.7 mL.min-1.kg-1 Rattus norvegicus
CL 5.7 mL.min-1.kg-1 Rattus norvegicus
F 52.0 % Rattus norvegicus
T1/2 12.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 IC50 = 2.0 nM 8.7 Partial displacement of [3H]LY354740 from recombinant rat mGluR2 20971004
Metabotropic glutamate receptor 2 IC50 = 3.0 nM 8.52 Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated ... 20971004
Metabotropic glutamate receptor 2 IC50 = 14.0 nM 7.85 Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as ... 20971004
Metabotropic glutamate receptor 3 IC50 = 270.0 nM 6.57 Negative allosteric modulation of mGlu3 by cell-based assay 22607673
Metabotropic glutamate receptor 3 IC50 = 270.0 nM 6.57 Negative allosteric modulation of mGlu3 receptor (unknown origin) 23718281
Metabotropic glutamate receptor 2 IC50 = 296.0 nM 6.53 Negative allosteric modulation of mGlu2 by cell-based assay 22607673
Metabotropic glutamate receptor 2 IC50 = 296.0 nM 6.53 Negative allosteric modulation of mGlu2 receptor (unknown origin) 23718281
Cytochrome P450 3A4 IC50 = 4800.0 nM 5.32 Inhibition of CYP3A4 20971004

Literature References

PubMed DOI Target Context # Activities
20971004 10.1016/j.bmcl.2010.09.125 Rattus norvegicus 20
20971004 10.1016/j.bmcl.2010.09.125 Metabotropic glutamate receptor 2 4
20971004 10.1016/j.bmcl.2010.09.125 ADMET 1
20971004 10.1016/j.bmcl.2010.09.125 Liver microsomes 1
20971004 10.1016/j.bmcl.2010.09.125 Cytochrome P450 3A4 1
20971004 10.1016/j.bmcl.2010.09.125 No relevant target 1
20971004 10.1016/j.bmcl.2010.09.125 Rhesus monkey 1
20971004 10.1016/j.bmcl.2010.09.125 Homo sapiens 1
20971004 10.1016/j.bmcl.2010.09.125 Metabotropic glutamate receptor 3 1
22607673 10.1016/j.bmcl.2012.04.112 Metabotropic glutamate receptor 3 1
22607673 10.1016/j.bmcl.2012.04.112 Metabotropic glutamate receptor 2 1
23718281 10.1021/jm400439t Metabotropic glutamate receptor 3 1
23718281 10.1021/jm400439t Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine