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Compound Detail

CHEMBL556667

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O=C(Nc1cccc(Cl)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556667
Phase Preclinical
Structure Type MOL
InChI Key SUYUTNCKIOLMAJ-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

232.7
MW (Da)
2.99
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.87
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 C12H9ClN2O
MW 232.67
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -2.30

Activity Summary

EC50 6 meas. best 6.54
IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2787
 EC50 6.54 6.51 290.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 6.48 6.48 333.2 1
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 5.96 5.95 1100.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 150.0 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 4 EC50 = 290.0 nM 6.54 Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on ... 19469556
Metabotropic glutamate receptor 4 EC50 = 330.0 nM 6.48 Positive allosteric modulator activity at rat mGlu4 receptor 26231155
Histone deacetylase 6 IC50 = 333.2 nM 6.48 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Metabotropic glutamate receptor 4 EC50 = 1100.0 nM 5.96 Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on c... 19469556
Metabotropic glutamate receptor 4 EC50 = 1100.0 nM 5.96 Positive allosteric modulation of human mGluR4 expressed in CHO cells co-express... 29958762
Metabotropic glutamate receptor 4 EC50 = 1100.0 nM 5.96 Agonist activity at human mGlu4 receptor assessed as increase in calcium flux by... 35462165
Metabotropic glutamate receptor 4 EC50 = 1196.0 nM 5.92 Positive allosteric modulator activity at human mGlu4 receptor 26231155

Literature References

PubMed DOI Target Context # Activities
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 4 6
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL3301361 ADMET 2
26231155 10.1016/j.bmcl.2015.07.031 Metabotropic glutamate receptor 4 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL3301361 No relevant target 1
29958762 10.1016/j.bmcl.2018.06.034 Metabotropic glutamate receptor 4 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
35462165 10.1016/j.ejmech.2022.114378 Metabotropic glutamate receptor 4 1

Data from ChEMBL 36 via Core Engine