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Compound Detail

CHEMBL3597592

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O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597592
Phase Preclinical
Structure Type MOL
InChI Key YATZGLPZEVHKJR-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.57
ALogP
4
HBA
0
HBD
59.3
PSA (Ų)
0.48
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 C19H17N3O2
MW 319.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

Ki 3 meas. best 9.4
IC50 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 5
CHEMBL3227
 Ki 9.4 9.4 0.4 1
Metabotropic glutamate receptor 5
CHEMBL2564
 Ki 9.22 9.22 0.6 1
Metabotropic glutamate receptor 5
CHEMBL3227
 IC50 8.55 8.55 2.8 1
Metabotropic glutamate receptor 1
CHEMBL4477
 Ki 8.32 8.32 4.8 1
Metabotropic glutamate receptor 1
CHEMBL4477
 IC50 7.41 7.41 39.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 5 Ki = 0.4 nM 9.4 Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Re... 26014480
Metabotropic glutamate receptor 5 Ki = 0.6 nM 9.22 Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain me... 26014480
Metabotropic glutamate receptor 5 IC50 = 2.8 nM 8.55 Negative allosteric modulatory activity at human cloned mGluR5 receptor expresse... 26014480
Metabotropic glutamate receptor 1 Ki = 4.8 nM 8.32 Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-R... 26014480
Metabotropic glutamate receptor 1 IC50 = 39.3 nM 7.41 Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed ... 26014480

Literature References

PubMed DOI Target Context # Activities
26014480 10.1016/j.bmc.2015.05.008 Metabotropic glutamate receptor 5 3
26014480 10.1016/j.bmc.2015.05.008 Metabotropic glutamate receptor 1 2

Data from ChEMBL 36 via Core Engine