Compound Detail

CHEMBL473435

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COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Oc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL473435
Phase	Preclinical
Structure Type	MOL
InChI Key	NSOMTOOLHNHIJA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.4

MW (Da)

5.00

ALogP

HBA

HBD

48.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Translocator protein CHEMBL4552	Ki	9.74	9.645	0.2	2
Unchecked CHEMBL612545	Ki	9.5	9.5	0.3	1
Translocator protein CHEMBL5742	Ki	9.0	9.0	1.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Translocator protein	Ki	=	0.18	nM	9.74	Displacement of [3H]PK11195 from rat PBR receptor	19119848
Translocator protein	Ki	=	0.28	nM	9.55	Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins	22902658
Unchecked	Ki	=	0.318	nM	9.5	Displacement of [3H]PK11195 from monkey PBR receptor	19119848
Translocator protein	Ki	=	0.997	nM	9.0	Displacement of [3H]PK11195 from human PBR receptor	19119848

PubMed	DOI	Target Context	# Activities
19119848	10.1021/jm8011855	Translocator protein	2
22902658	10.1016/j.bmcl.2012.07.093	Translocator protein	2
19119848	10.1021/jm8011855	No relevant target	1
19119848	10.1021/jm8011855	Unchecked	1
22244939	10.1016/j.bmcl.2011.12.084	Brain	1
22902658	10.1016/j.bmcl.2012.07.093	No relevant target	1

Data from ChEMBL 36 via Core Engine