Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL261288

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261288
Phase Preclinical
Structure Type MOL
InChI Key KQAQQTRQYSXKHD-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
4.54
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.55
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 C23H16FN5O
MW 397.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

IC50 10 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 IC50 7.96 7.7343 11.0 7
Metabotropic glutamate receptor 3
CHEMBL3067
 IC50 7.48 7.43 33.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 IC50 = 11.0 nM 7.96 Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as in... 20971004
Metabotropic glutamate receptor 2 IC50 = 12.0 nM 7.92 Partial displacement of [3H]LY354740 from recombinant rat mGluR2 20971004
Metabotropic glutamate receptor 2 IC50 = 16.0 nM 7.8 Displacement of [3H]LY354740 from rat mGluR2 18374569
Metabotropic glutamate receptor 2 IC50 = 16.0 nM 7.8 Displacement of [3H]LY354740 from recombinant rat mGluR2 expressed in CHO cells 20971004
Metabotropic glutamate receptor 2 IC50 = 22.0 nM 7.66 Antagonist activity at rat mGluR2 expressed in CHO cells assessed as inhibition ... 18374569
Metabotropic glutamate receptor 2 IC50 = 27.0 nM 7.57 Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated ... 20971004
Metabotropic glutamate receptor 3 IC50 = 33.0 nM 7.48 Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as in... 20971004
Metabotropic glutamate receptor 2 IC50 = 37.0 nM 7.43 Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced i... 18374569
Metabotropic glutamate receptor 3 IC50 = 42.0 nM 7.38 Antagonist activity at rat mGluR3 expressed in CHO cells assessed as inhibition ... 18374569
Cytochrome P450 3A4 IC50 = 4300.0 nM 5.37 Inhibition of CYP3A4 18374569

Literature References

PubMed DOI Target Context # Activities
20971004 10.1016/j.bmcl.2010.09.125 Metabotropic glutamate receptor 2 4
18374569 10.1016/j.bmcl.2008.02.076 Metabotropic glutamate receptor 2 3
18374569 10.1016/j.bmcl.2008.02.076 Unchecked 2
18374569 10.1016/j.bmcl.2008.02.076 Nucleic Acid 2
18374569 10.1016/j.bmcl.2008.02.076 Plasma 1
18374569 10.1016/j.bmcl.2008.02.076 Metabotropic glutamate receptor 3 1
18374569 10.1016/j.bmcl.2008.02.076 Mus musculus 1
18374569 10.1016/j.bmcl.2008.02.076 Brain 1
18374569 10.1016/j.bmcl.2008.02.076 Cytochrome P450 3A4 1
20971004 10.1016/j.bmcl.2010.09.125 Metabotropic glutamate receptor 3 1
20971004 10.1016/j.bmcl.2010.09.125 Mus musculus 1

Data from ChEMBL 36 via Core Engine