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Compound Detail

CHEMBL1672288

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N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1

Basic Information

ChEMBL ID CHEMBL1672288
Phase Preclinical
Structure Type MOL
InChI Key LVXAMCKZCLWWTF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

246.2
MW (Da)
2.69
ALogP
3
HBA
0
HBD
36.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H4F2N2S
MW 246.24
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.46

Activity Summary

Ki 1 meas. best 9.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 5
CHEMBL2564
Ki 9.55 9.55 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 5 Ki = 0.28 nM 9.55 Displacement of [3H]MPEP from mGluR5 in rat brain 21207959

Literature References

PubMed DOI Target Context # Activities
21207959 10.1021/jm101430m Unchecked 4
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 6 1
21207959 10.1021/jm101430m Sigma non-opioid intracellular receptor 1 1
21207959 10.1021/jm101430m Beta-1 adrenergic receptor 1
21207959 10.1021/jm101430m Alpha-2C adrenergic receptor 1
21207959 10.1021/jm101430m Alpha-2B adrenergic receptor 1
21207959 10.1021/jm101430m Alpha-2A adrenergic receptor 1
21207959 10.1021/jm101430m Alpha-1D adrenergic receptor 1
21207959 10.1021/jm101430m Alpha-1B adrenergic receptor 1
21207959 10.1021/jm101430m Alpha-1A adrenergic receptor 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 7 1
21207959 10.1021/jm101430m Metabotropic glutamate receptor 5 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 5A 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 3A 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 2C 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 2B 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 2A 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 1E 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 1D 1
21207959 10.1021/jm101430m 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine