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Compound Detail

CHEMBL253596

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CC(=O)N(Cc1ccccc1C(=O)O[11CH3])c1ccccc1Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253596
Phase Preclinical
Structure Type MOL
InChI Key GZMKOLSSUBETKL-JVVVGQRLSA-N
Parent Compound CHEMBL2068768
Active Moiety CHEMBL2068768
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
4.82
ALogP
4
HBA
0
HBD
55.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO4
MW 374.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.81

Activity Summary

Ki 3 meas. best 10.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 10.01 10.01 0.1 1
Unchecked
CHEMBL612545
 Ki 9.6 9.6 0.3 1
Translocator protein
CHEMBL5742
 Ki 8.85 8.85 1.4 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0015 - Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 0.0978 nM 10.01 Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue 18067245
Unchecked Ki = 0.254 nM 9.6 Binding affinity to PBR in rhesus monkey mitochondrial tissue 18067245
Translocator protein Ki = 1.4 nM 8.85 Binding affinity to PBR in human mitochondrial tissue 18067245

Literature References

PubMed DOI Target Context # Activities
18067245 10.1021/jm0707370 Plasma 4
18067245 10.1021/jm0707370 Translocator protein 2
18067245 10.1021/jm0707370 Blood 2
18067245 10.1021/jm0707370 No relevant target 2
18067245 10.1021/jm0707370 Brain 2
18067245 10.1021/jm0707370 Unchecked 1

Data from ChEMBL 36 via Core Engine