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Compound Detail

CHEMBL523998

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CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523998
Phase Preclinical
Structure Type MOL
InChI Key QCJZFQGVELXWGI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
5.69
ALogP
2
HBA
1
HBD
53.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N2O2
MW 416.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

Ki 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 8.77 8.77 1.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 1.69 nM 8.77 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