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Compound Detail

CHEMBL461001

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CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(Cl)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461001
Phase Preclinical
Structure Type MOL
InChI Key XPIDZTWRFKTDNU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

467.1
MW (Da)
7.66
ALogP
2
HBA
1
HBD
53.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35ClN2O2
MW 467.05
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.58

Activity Summary

Ki 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 2.4 nM 8.62 Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondria... 18729350

Literature References

PubMed DOI Target Context # Activities
18729350 10.1021/jm8003224 Translocator protein 1
18729350 10.1021/jm8003224 C6 1

Data from ChEMBL 36 via Core Engine