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Compound Detail

CHEMBL369310

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Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL369310
Phase Preclinical
Structure Type MOL
InChI Key PTKUANYKLGZFAX-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
3.31
ALogP
4
HBA
0
HBD
38.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11N3S
MW 277.35
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.60

Activity Summary

Ki 4 meas. best 8.7
IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 5
CHEMBL2564
 Ki 8.7 8.325 2.0 2
Metabotropic glutamate receptor 5
CHEMBL3227
 IC50 8.7 8.455 2.0 2
Metabotropic glutamate receptor 5
CHEMBL3227
 Ki 8.33 8.29 4.7 2
Metabotropic glutamate receptor 5
CHEMBL2564
 IC50 8.28 8.28 5.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 6500.0 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 5 IC50 = 2.0 nM 8.7 In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2... 15225713
Metabotropic glutamate receptor 5 Ki = 2.0 nM 8.7 Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from r... 15225713
Metabotropic glutamate receptor 5 Ki = 4.7 nM 8.33 Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Re... 26014480
Metabotropic glutamate receptor 5 IC50 = 5.24 nM 8.28 Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutama... 19445453
Metabotropic glutamate receptor 5 Ki = 5.65 nM 8.25 Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scinti... 19445453
Metabotropic glutamate receptor 5 IC50 = 6.1 nM 8.21 Negative allosteric modulatory activity at human cloned mGluR5 receptor expresse... 26014480
Metabotropic glutamate receptor 5 Ki = 11.2 nM 7.95 Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain me... 26014480

Literature References

PubMed DOI Target Context # Activities
15225713 10.1016/j.bmcl.2004.05.037 ADMET 6
19445453 10.1021/jm900172f Metabotropic glutamate receptor 5 3
26014480 10.1016/j.bmc.2015.05.008 Metabotropic glutamate receptor 5 3
15225713 10.1016/j.bmcl.2004.05.037 Metabotropic glutamate receptor 5 2
15225713 10.1016/j.bmcl.2004.05.037 No relevant target 1
19445453 10.1021/jm900172f Metabotropic glutamate receptor 1 1
19445453 10.1021/jm900172f Metabotropic glutamate receptor 6 1
26014480 10.1016/j.bmc.2015.05.008 Metabotropic glutamate receptor 1 1

Data from ChEMBL 36 via Core Engine