Compound Detail

CHEMBL63064

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COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL63064
Phase	Preclinical
Structure Type	MOL
InChI Key	DCRZYADKQRHHSF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

395.4

MW (Da)

5.19

ALogP

HBA

HBD

48.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H22FNO4
MW	395.43
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-0.97

Activity Summary

Ki 10 meas. best 10.37

IC50 4 meas. best 9.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Translocator protein CHEMBL4552	Ki	10.37	9.9167	0.0	6
Translocator protein CHEMBL5742	Ki	9.73	9.6833	0.2	3
Unchecked CHEMBL612545	Ki	9.64	9.64	0.2	1
Translocator protein CHEMBL5742	IC50	9.55	9.55	0.3	1
Translocator protein CHEMBL4552	IC50	8.89	8.8267	1.3	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Translocator protein	Ki	=	0.043	nM	10.37	In vitro binding affinity for PBR (peripheral benzodiazepine receptor) in rat br...	12482423
Translocator protein	Ki	=	0.0726	nM	10.14	Displacement of [3H]PK11195 from rat PBR receptor	19119848
Translocator protein	Ki	=	0.095	nM	10.02	Displacement of [11C](R)-PK1119 from Sprague-Dawley rat brain PBR	16640334
Translocator protein	Ki	=	0.16	nM	9.8	In vitro inhibition of [11C]2 binding to Peripheral benzodiazepine receptor (PBR...	15084121
Translocator protein	Ki	=	0.16	nM	9.8	Displacement of [11C]DAA1106 from Sprague-Dawley rat brain PBR	16640334
Translocator protein	Ki	=	0.188	nM	9.73	In vitro binding affinity for PBR (peripheral benzodiazepine receptor) in monkey...	12482423
Translocator protein	Ki	=	0.2	nM	9.7	Inhibition of human TSPO	25725375
Unchecked	Ki	=	0.23	nM	9.64	Displacement of [3H]PK11195 from monkey PBR receptor	19119848
Translocator protein	Ki	=	0.242	nM	9.62	Displacement of [3H]PK11195 from human PBR receptor	19119848
Translocator protein	IC50	=	0.28	nM	9.55	Inhibition of TSPO receptor (unknown origin)	33081988
Translocator protein	Ki	=	0.43	nM	9.37	Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins	22902658
Translocator protein	IC50	=	1.3	nM	8.89	Displacement of [11C]PK-11195 from PBR in Sprague-Dawley rat brain	17300167
Translocator protein	IC50	=	1.6	nM	8.8	Displacement of [11C]DAA1106 from PBR in Sprague-Dawley rat brain	17300167
Translocator protein	IC50	=	1.62	nM	8.79	In vitro displacement of [11C]DAA1106 from PBR (peripheral benzodiazepine recept...	12482423

Literature References

PubMed	DOI	Target Context	# Activities
17300167	10.1021/jm061127n	Translocator protein	13
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
12482423	10.1016/s0960-894x(02)00886-7	Translocator protein	3
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
16640334	10.1021/jm060006k	Translocator protein	2
19119848	10.1021/jm8011855	Translocator protein	2
16640334	10.1021/jm060006k	Rattus norvegicus	1
33081988	10.1016/j.ejmech.2020.112924	Unchecked	1
22902658	10.1016/j.bmcl.2012.07.093	Translocator protein	1
19119848	10.1021/jm8011855	Unchecked	1
17300167	10.1021/jm061127n	No relevant target	1
17300167	10.1021/jm061127n	Unchecked	1
15084121	10.1021/jm0304919	Translocator protein	1
16640334	10.1021/jm060006k	No relevant target	1
16640334	10.1021/jm060006k	GABA-A receptor; anion channel	1
12482423	10.1016/s0960-894x(02)00886-7	No relevant target	1
12482423	10.1016/s0960-894x(02)00886-7	GABA-A receptor; anion channel	1
15084121	10.1021/jm0304919	Monkey	1
15084121	10.1021/jm0304919	No relevant target	1

Data from ChEMBL 36 via Core Engine