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Compound Detail

CHEMBL4075762

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O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075762
Phase Preclinical
Structure Type MOL
InChI Key CKPDPPZRMSOYJQ-JOCQHMNTSA-N
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

459.3
MW (Da)
5.52
ALogP
5
HBA
2
HBD
62.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19Cl2F3N4O
MW 459.30
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.02

Activity Summary

EC50 1 meas. best 7.38
Kd 1 meas. best 7.97
Ki 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 8.22 8.22 6.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Kd 7.97 7.97 10.8 1
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.38 7.38 41.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 Kd = 10.8 nM 7.97 Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 c... 28704052
Metabotropic glutamate receptor 2 EC50 = 41.69 nM 7.38 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