Compound Detail

CHEMBL205767

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CC(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc1Oc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL205767
Phase	Preclinical
Structure Type	MOL
InChI Key	CGUBOFYHGYNUDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.9

MW (Da)

6.47

ALogP

HBA

HBD

38.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.72

IC50 2 meas. best 9.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Translocator protein CHEMBL4552	Ki	9.72	9.31	0.2	3
Translocator protein CHEMBL5742	IC50	9.04	9.04	0.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Translocator protein	Ki	=	0.19	nM	9.72	Displacement of [11C](R)-PK1119 from Sprague-Dawley rat brain PBR	16640334
Translocator protein	Ki	=	0.68	nM	9.17	Displacement of [11C]DAA1106 from Sprague-Dawley rat brain PBR	16640334
Translocator protein	IC50	=	0.92	nM	9.04	Inhibition of TSPO (unknown origin)	27855359
Translocator protein	IC50	=	0.92	nM	9.04	Inhibition of TSPO receptor (unknown origin)	33081988
Translocator protein	Ki	=	0.92	nM	9.04	Displacement of [3H]PK11195 from TSPO in rat cortex	19133775

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
19133775	10.1021/jm8011678	Translocator protein	1
27855359	10.1016/j.ejmech.2016.11.017	Translocator protein	1
33081988	10.1016/j.ejmech.2020.112924	Translocator protein	1
33081988	10.1016/j.ejmech.2020.112924	Unchecked	1

Data from ChEMBL 36 via Core Engine