Compound Detail

CHEMBL87565

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CC(C)Nc1nc(O)c2cc(I)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL87565
Phase	Preclinical
Structure Type	MOL
InChI Key	SEQFMJQSEXNEPV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.1

MW (Da)

2.76

ALogP

HBA

HBD

58.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	IC50	4.92	4.675	12100.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.43	4.38	37300.0	2
Cavia porcellus CHEMBL369	IC50	4.36	4.36	44100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	IC50	=	12100.0	nM	4.92	In vitro inhibition of 30 mM KCl-induced contraction of rat aorta rings.	11472211
NON-PROTEIN TARGET	IC50	=	37300.0	nM	4.43	Myorelaxant activity in rat aorta with 1 uM glibenclamide and 30 mM KCL	11472211
Rattus norvegicus	IC50	=	37200.0	nM	4.43	Myorelaxant activity in rat aorta in the presence 80 mM KCL.	11472211
Cavia porcellus	IC50	=	44100.0	nM	4.36	In vitro inhibition electrically stimulated guinea pig ileum segment contraction...	11472211
NON-PROTEIN TARGET	IC50	=	46400.0	nM	4.33	Myorelaxant activity in rat aorta with 10 uM glibenclamide and 30 mM KCL	11472211

PubMed	DOI	Target Context	# Activities
11472211	10.1021/jm0004648	Rattus norvegicus	7
11472211	10.1021/jm0004648	NON-PROTEIN TARGET	2
11472211	10.1021/jm0004648	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine