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Compound Detail

CHEMBL4074664

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Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2Cl)c(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074664
Phase Preclinical
Structure Type MOL
InChI Key IRTCOFQSEANRBE-UHFFFAOYSA-N
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
6.46
ALogP
5
HBA
0
HBD
52.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20Cl2N4O
MW 439.35
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

EC50 1 meas. best 7.91
Kd 1 meas. best 9.0
Ki 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 Kd 9.0 9.0 1.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 8.22 8.22 6.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.91 7.91 12.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 Kd = 1.0 nM 9.0 Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 c... 28704052
Metabotropic glutamate receptor 2 Ki = 6.026 nM 8.22 Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 ex... 28704052
Metabotropic glutamate receptor 2 EC50 = 12.3 nM 7.91 Positive allosteric modulation of human metabotropic glutamate receptor 2 expres... 28704052

Literature References

PubMed DOI Target Context # Activities
28704052 10.1021/acs.jmedchem.7b00669 Metabotropic glutamate receptor 2 6
28704052 10.1021/acs.jmedchem.7b00669 Metabotropic glutamate receptor 5 3
28704052 10.1021/acs.jmedchem.7b00669 Metabotropic glutamate receptor 1 2
28704052 10.1021/acs.jmedchem.7b00669 Metabotropic glutamate receptor 3 2
28704052 10.1021/acs.jmedchem.7b00669 Metabotropic glutamate receptor 7 2
28704052 10.1021/acs.jmedchem.7b00669 Metabotropic glutamate receptor 8 2
28704052 10.1021/acs.jmedchem.7b00669 Metabotropic glutamate receptor 4 2
28704052 10.1021/acs.jmedchem.7b00669 Metabotropic glutamate receptor 6 2

Data from ChEMBL 36 via Core Engine