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Compound Detail

CHEMBL3765747

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Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCOCC2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3765747
Phase Preclinical
Structure Type MOL
InChI Key HDVXJJUOYDLALI-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.52
ALogP
5
HBA
0
HBD
59.5
PSA (Ų)
0.69
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 C21H22N2O3S
MW 382.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.70

Activity Summary

Ki 6 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 5
CHEMBL3227
 Ki 7.28 7.28 52.0 3
Metabotropic glutamate receptor 5
CHEMBL2564
 Ki 7.17 7.17 68.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 5 Ki = 52.0 nM 7.28 Displacement of [3H]MPEP from recombinant human mGluR5a expressed in A18 cells m... 26774652
Metabotropic glutamate receptor 5 Ki = 52.0 nM 7.28 Displacement of [3H]M-MPEP from recombinant human mGluR5a expressed in human A18... 28212015
Metabotropic glutamate receptor 5 Ki = 52.0 nM 7.28 Displacement of [3H]M-MPEP from recombinant human mGluR5a expressed in human A18... 28390229
Metabotropic glutamate receptor 5 Ki = 68.0 nM 7.17 Displacement of [3H]MPEP from rat mGlu5 receptor expressed in rat cerebrocortica... 26774652
Metabotropic glutamate receptor 5 Ki = 68.0 nM 7.17 Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical mem... 28212015
Metabotropic glutamate receptor 5 Ki = 68.0 nM 7.17 Displacement of [3H]M-MPEP from mGluR5 in rat cerebrocortical membranes measured... 28390229

Literature References

PubMed DOI Target Context # Activities
26774652 10.1016/j.bmcl.2016.01.024 Liver microsome 2
26774652 10.1016/j.bmcl.2016.01.024 Metabotropic glutamate receptor 5 2
28212015 10.1021/acs.jmedchem.6b01858 Metabotropic glutamate receptor 5 2
28212015 10.1021/acs.jmedchem.6b01858 Liver 2
28390229 10.1016/j.ejmech.2017.03.071 Metabotropic glutamate receptor 5 2
28390229 10.1016/j.ejmech.2017.03.071 Metabotropic glutamate receptor 1 1

Data from ChEMBL 36 via Core Engine