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Compound Detail

CHEMBL4162576

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O=C(Nc1ccc(Oc2ccc(Cl)cn2)c(Cl)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162576
Phase Preclinical
Structure Type MOL
InChI Key MZRLPXFGQKQHST-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

360.2
MW (Da)
4.83
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.72
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 C17H11Cl2N3O2
MW 360.20
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.24

Activity Summary

EC50 9 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 6.97 6.97 108.0 3
Metabotropic glutamate receptor 8
CHEMBL2718
 EC50 6.9 6.9 125.0 2
Metabotropic glutamate receptor 8
CHEMBL3228
 EC50 6.9 6.9 125.0 1
Metabotropic glutamate receptor 7
CHEMBL3879
 EC50 6.84 6.84 146.0 2
Metabotropic glutamate receptor 7
CHEMBL3777
 EC50 6.83 6.83 148.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 4 EC50 = 108.0 nM 6.97 Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co... 29057060
Metabotropic glutamate receptor 4 EC50 = 108.0 nM 6.97 Agonist activity at human mGlu4 expressed in CHO cells co-expressing Gqi5 (unkno... 30881607
Metabotropic glutamate receptor 4 EC50 = 108.0 nM 6.97 Positive allosteric modulation of mGluR4 (unknown origin) 36528230
Metabotropic glutamate receptor 8 EC50 = 125.0 nM 6.9 Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-e... 29057060
Metabotropic glutamate receptor 8 EC50 = 125.0 nM 6.9 Agonist activity at rat mGlu8 receptor expressed in HEK cell co-expressing Galph... 30881607
Metabotropic glutamate receptor 8 EC50 = 125.0 nM 6.9 Positive allosteric modulation of mGluR8 (unknown origin) 36528230
Metabotropic glutamate receptor 7 EC50 = 146.0 nM 6.84 Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-e... 29057060
Metabotropic glutamate receptor 7 EC50 = 146.0 nM 6.84 Agonist activity at rat mGlu7 receptor expressed in HEK cell co-expressing Galph... 30881607
Metabotropic glutamate receptor 7 EC50 = 148.0 nM 6.83 Positive allosteric modulation of mGluR7 (unknown origin) 36528230

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37077399 10.1021/acsmedchemlett.2c00529 Metabotropic glutamate receptor 7 2
29057060 10.1021/acsmedchemlett.7b00317 Metabotropic glutamate receptor 7 1
29057060 10.1021/acsmedchemlett.7b00317 Metabotropic glutamate receptor 8 1
29057060 10.1021/acsmedchemlett.7b00317 Metabotropic glutamate receptor 4 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30881607 10.1039/C8MD00524A Metabotropic glutamate receptor 4 1
30881607 10.1039/C8MD00524A Metabotropic glutamate receptor 7 1
30881607 10.1039/C8MD00524A Metabotropic glutamate receptor 8 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36528230 10.1016/j.bmcl.2022.129106 Metabotropic glutamate receptor 4 1
36528230 10.1016/j.bmcl.2022.129106 Metabotropic glutamate receptor 7 1
36528230 10.1016/j.bmcl.2022.129106 Metabotropic glutamate receptor 8 1

Data from ChEMBL 36 via Core Engine