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Compound Detail

CHEMBL4742171

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CCN(Cc1ccccc1)C(=O)CN1c2ccccc2NC(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742171
Phase Preclinical
Structure Type MOL
InChI Key FGGXRZQVSPMHPD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
4.44
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N3O2
MW 385.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.12

Activity Summary

Ki 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL5742
 Ki 7.8 7.4 15.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 15.8 nM 7.8 Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in h... 32920427
Translocator protein Ki = 99.4 nM 7.0 Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed i... 32920427

Literature References

PubMed DOI Target Context # Activities
32920427 10.1016/j.ejmech.2020.112725 Translocator protein 2
32920427 10.1016/j.ejmech.2020.112725 Unchecked 1

Data from ChEMBL 36 via Core Engine