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Compound Detail

CHEMBL1209431

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Nc1nccc(/C=C/c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209431
Phase Preclinical
Structure Type MOL
InChI Key LNUXNUNUGIHCPA-VOTSOKGWSA-N
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

197.2
MW (Da)
2.23
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.80
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 C12H11N3
MW 197.24
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.36

Activity Summary

EC50 3 meas. best 6.0
IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.11 6.11 775.2 1
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 6.0 6.0 1000.0 2
Metabotropic glutamate receptor 4
CHEMBL2787
 EC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 75.0 mL.min-1.kg-1 Rattus norvegicus
F 51.0 % Rattus norvegicus
Vd 2.7 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 775.2 nM 6.11 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Metabotropic glutamate receptor 4 EC50 = 1000.0 nM 6.0 Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assesse... 20638279
Metabotropic glutamate receptor 4 EC50 = 1000.0 nM 6.0 Positive allosteric modulation of rat mGluR4 expressed in CHO-K1 cells 20638279
Metabotropic glutamate receptor 4 EC50 = 1000.0 nM 6.0 Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells as... 21688779

Literature References

PubMed DOI Target Context # Activities
20638279 10.1016/j.bmcl.2010.06.078 Rattus norvegicus 7
20638279 10.1016/j.bmcl.2010.06.078 Metabotropic glutamate receptor 5 6
20638279 10.1016/j.bmcl.2010.06.078 Metabotropic glutamate receptor 4 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
20638279 10.1016/j.bmcl.2010.06.078 ADMET 3
20638279 10.1016/j.bmcl.2010.06.078 Caco-2 2
20638279 10.1016/j.bmcl.2010.06.078 Plasma 2
21688779 10.1021/jm200290z Metabotropic glutamate receptor 4 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
20638279 10.1016/j.bmcl.2010.06.078 5-hydroxytryptamine receptor 1A 1
20638279 10.1016/j.bmcl.2010.06.078 Alpha-2A adrenergic receptor 1
20638279 10.1016/j.bmcl.2010.06.078 Cytochrome P450 3A4 1
20638279 10.1016/j.bmcl.2010.06.078 Homo sapiens 1
20638279 10.1016/j.bmcl.2010.06.078 Adenosine receptor A2a 1
20638279 10.1016/j.bmcl.2010.06.078 Brain 1
20638279 10.1016/j.bmcl.2010.06.078 Cytochrome P450 2C9 1
20638279 10.1016/j.bmcl.2010.06.078 Cytochrome P450 2C19 1
- 10.6019/CHEMBL3301361 No relevant target 1
20638279 10.1016/j.bmcl.2010.06.078 Cerebrospinal fluid 1

Data from ChEMBL 36 via Core Engine