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Compound Detail

CHEMBL411440

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O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411440
Phase Preclinical
Structure Type MOL
InChI Key RFKFAFMEFPSHAN-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
4.58
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H17FN4O2
MW 436.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 IC50 7.96 7.7156 11.0 9

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 assessed as effect on (1S,3R)-ACPD-induced inh... 18096387
Metabotropic glutamate receptor 2 IC50 = 11.0 nM 7.96 Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced i... 18374569
Metabotropic glutamate receptor 2 IC50 = 11.0 nM 7.96 Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated ... 20971004
Metabotropic glutamate receptor 2 IC50 = 24.0 nM 7.62 Antagonist activity at rat mGluR2 expressed in CHO cells assessed as inhibition ... 18374569
Metabotropic glutamate receptor 2 IC50 = 24.0 nM 7.62 Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as in... 20971004
Metabotropic glutamate receptor 2 IC50 = 26.0 nM 7.58 Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells 18096387
Metabotropic glutamate receptor 2 IC50 = 26.0 nM 7.58 Displacement of [3H]LY354740 from rat mGluR2 18374569
Metabotropic glutamate receptor 2 IC50 = 26.0 nM 7.58 Partial displacement of [3H]LY354740 from recombinant rat mGluR2 20971004
Metabotropic glutamate receptor 2 IC50 = 26.0 nM 7.58 Displacement of [3H]LY354740 from recombinant rat mGluR2 expressed in CHO cells 20971004

Literature References

PubMed DOI Target Context # Activities
18096387 10.1016/j.bmcl.2007.12.005 Unchecked 4
20971004 10.1016/j.bmcl.2010.09.125 Metabotropic glutamate receptor 2 4
18096387 10.1016/j.bmcl.2007.12.005 Metabotropic glutamate receptor 2 3
18374569 10.1016/j.bmcl.2008.02.076 Metabotropic glutamate receptor 2 3
18096387 10.1016/j.bmcl.2007.12.005 Metabotropic glutamate receptor 3 1
18096387 10.1016/j.bmcl.2007.12.005 Metabotropic glutamate receptor 5 1
18096387 10.1016/j.bmcl.2007.12.005 Metabotropic glutamate receptor 8 1
18096387 10.1016/j.bmcl.2007.12.005 Metabotropic glutamate receptor 1 1
18374569 10.1016/j.bmcl.2008.02.076 Metabotropic glutamate receptor 3 1

Data from ChEMBL 36 via Core Engine