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Compound Detail

CHEMBL4164932

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CCN(CC)C(=O)Cn1c2ccccc2c2cc(Br)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164932
Phase Preclinical
Structure Type MOL
InChI Key GQKKDXVJZQPZMJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

359.3
MW (Da)
4.43
ALogP
2
HBA
0
HBD
25.2
PSA (Ų)
0.68
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 C18H19BrN2O
MW 359.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.40

Activity Summary

Ki 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL5742
 Ki 7.5 7.145 31.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 31.5 nM 7.5 Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell ... 30108706
Translocator protein Ki = 160.9 nM 6.79 Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T ce... 30108706

Literature References

PubMed DOI Target Context # Activities
30108706 10.1039/C6MD00523C Translocator protein 2
30108706 10.1039/C6MD00523C Unchecked 1

Data from ChEMBL 36 via Core Engine