Compound Detail

CHEMBL67229

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Fc1ccc(Cn2cc[nH]c2=S)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67229
Phase	Preclinical
Structure Type	MOL
InChI Key	AWRNKBMEDXPMIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

208.3

MW (Da)

2.73

ALogP

HBA

HBD

20.7

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dopamine beta-hydroxylase CHEMBL2992	IC50	4.33	4.33	46773.5	1
Dopamine beta-hydroxylase CHEMBL3102	IC50	4.33	4.33	46773.5	2
Dopamine beta-hydroxylase CHEMBL4702	IC50	4.33	4.33	47000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dopamine beta-hydroxylase	IC50	=	46773.51	nM	4.33	Inhibition of dopamine beta hydroxylase	7783140
Dopamine beta-hydroxylase	IC50	=	46773.51	nM	4.33	Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when admin...	2296023
Dopamine beta-hydroxylase	IC50	=	46773.51	nM	4.33	Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme	9435905
Dopamine beta-hydroxylase	IC50	=	47000.0	nM	4.33	Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range i...	3820219

PubMed	DOI	Target Context	# Activities
3820219	10.1021/jm00386a008	Dopamine beta-hydroxylase	4
3820219	10.1021/jm00386a008	Rattus norvegicus	3
7783140	10.1021/jm00012a008	Dopamine beta-hydroxylase	1
2296023	10.1021/jm00163a045	Dopamine beta-hydroxylase	1
9435905	10.1021/jm970488n	Dopamine beta-hydroxylase	1
3820219	10.1021/jm00386a008	No relevant target	1

Data from ChEMBL 36 via Core Engine