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Compound Detail

CHEMBL3884833

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FC(F)(F)c1c(OC[C@@H]2C[C@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884833
Phase Preclinical
Structure Type MOL
InChI Key LETPPZNSGLCXSE-HOCLYGCPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.9
MW (Da)
5.54
ALogP
4
HBA
0
HBD
39.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClF3N3O
MW 421.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.66

Activity Summary

EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 4.0 nM 8.4 Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells... 27914948

Literature References

PubMed DOI Target Context # Activities
27914948 10.1016/j.bmc.2016.11.018 ADMET 3
27914948 10.1016/j.bmc.2016.11.018 Metabotropic glutamate receptor 2 2

Data from ChEMBL 36 via Core Engine