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Compound Detail

CHEMBL1783876

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C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783876
Phase Preclinical
Structure Type MOL
InChI Key WIAAIYJUCDAKFY-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.05
ALogP
7
HBA
1
HBD
69.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N4O2S
MW 362.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 8.68
Ki 1 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 1
CHEMBL3772
 IC50 8.68 8.425 2.1 2
Metabotropic glutamate receptor 1
CHEMBL4477
 Ki 8.46 8.46 3.5 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.51 4.51 31000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 682.0 ng.hr.mL-1 Rattus norvegicus
CL 22.0 mL.min-1.kg-1 Rattus norvegicus
F 34.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 1 IC50 = 2.1 nM 8.68 Antagonist activity at human mGluR1 19433355
Metabotropic glutamate receptor 1 Ki = 3.5 nM 8.46 Antagonist activity at rat mGluR1 19433355
Metabotropic glutamate receptor 1 IC50 = 6.7 nM 8.17 Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assesse... 25127154
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 31000.0 nM 4.51 Inhibition of human ERG expressed in CHO-K1 cells by whole cell patch-clamp assa... 25127154

Literature References

PubMed DOI Target Context # Activities
19433355 10.1016/j.bmcl.2009.04.104 Rattus norvegicus 4
25127154 10.1016/j.ejmech.2014.08.027 Metabotropic glutamate receptor 1 3
25127154 10.1016/j.ejmech.2014.08.027 Metabotropic glutamate receptor 5 2
25127154 10.1016/j.ejmech.2014.08.027 Voltage-gated inwardly rectifying potassium channel KCNH2 2
19433355 10.1016/j.bmcl.2009.04.104 Metabotropic glutamate receptor 1 2
19433355 10.1016/j.bmcl.2009.04.104 Nucleic Acid 1
19433355 10.1016/j.bmcl.2009.04.104 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19433355 10.1016/j.bmcl.2009.04.104 Metabotropic glutamate receptor 5 1
19433355 10.1016/j.bmcl.2009.04.104 Brain 1
19433355 10.1016/j.bmcl.2009.04.104 ADMET 1
19433355 10.1016/j.bmcl.2009.04.104 Caco-2 1
25127154 10.1016/j.ejmech.2014.08.027 Liver microsome 1
25127154 10.1016/j.ejmech.2014.08.027 Cytochrome P450 1A2 1
25127154 10.1016/j.ejmech.2014.08.027 Cytochrome P450 2C9 1
25127154 10.1016/j.ejmech.2014.08.027 Cytochrome P450 2C19 1
25127154 10.1016/j.ejmech.2014.08.027 Cytochrome P450 2D6 1
25127154 10.1016/j.ejmech.2014.08.027 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine