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Compound Detail

CHEMBL4745926

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CCN(Cc1ccccc1)C(=O)CN1Cc2cnn(C)c2Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745926
Phase Preclinical
Structure Type MOL
InChI Key VFASXXVLGLIHQQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
3.53
ALogP
5
HBA
1
HBD
53.4
PSA (Ų)
0.74
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 C22H25N5O
MW 375.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

Ki 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL5742
 Ki 7.38 7.01 41.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 41.3 nM 7.38 Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in h... 32920427
Translocator protein Ki = 226.9 nM 6.64 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