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Compound Detail

CHEMBL4742003

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COc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(C)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742003
Phase Preclinical
Structure Type MOL
InChI Key ZLYNGRLFEMETRY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.22
ALogP
5
HBA
0
HBD
59.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O2
MW 414.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

Ki 2 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL5742
 Ki 8.03 7.795 9.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 9.3 nM 8.03 Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in h... 32920427
Translocator protein Ki = 27.3 nM 7.56 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