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Compound Detail

CHEMBL205971

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COc1ccccc1CN(C(C)=O)c1ccc(Cl)cc1Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205971
Phase Preclinical
Structure Type MOL
InChI Key JVBVKXAKEJVTLP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.9
MW (Da)
5.69
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.55
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 C22H20ClNO3
MW 381.86
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

Ki 2 meas. best 10.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 10.13 9.82 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 0.074 nM 10.13 Displacement of [11C](R)-PK1119 from Sprague-Dawley rat brain PBR 16640334
Translocator protein Ki = 0.31 nM 9.51 Displacement of [11C]DAA1106 from Sprague-Dawley rat brain PBR 16640334

Literature References

PubMed DOI Target Context # Activities
16640334 10.1021/jm060006k Translocator protein 2
16640334 10.1021/jm060006k GABA-A receptor; anion channel 1
16640334 10.1021/jm060006k No relevant target 1

Data from ChEMBL 36 via Core Engine