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Compound Detail

CHEMBL460998

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CCCCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460998
Phase Preclinical
Structure Type MOL
InChI Key RWYHSPXABSBPHT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
5.58
ALogP
2
HBA
1
HBD
53.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N2O2
MW 403.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

Ki 1 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 9.82 9.82 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 0.15 nM 9.82 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