Compound Detail

CHEMBL115919

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COc1ccc(C2(O)SC=C(C)n3c2noc3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL115919
Phase	Preclinical
Structure Type	MOL
InChI Key	ODZOTAJLYPQXST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.3

MW (Da)

1.60

ALogP

HBA

HBD

77.5

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.5	6.5	320.0	1
Left atrium CHEMBL2367407	EC50	6.28	6.28	520.0	1
Cavia porcellus CHEMBL369	EC50	6.28	6.28	520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	320.0	nM	6.5	Negative inotropic activity in guinea pig left atrium assessed as decrease in at...	19323482
Cavia porcellus	EC50	=	520.0	nM	6.28	Effective drug concentration for negative inotropic activity was determined; Ran...	12139458
Left atrium	EC50	=	520.0	nM	6.28	Negative inotropic activity in potassium depolarized guinea pig left atrium asse...	26962886

PubMed	DOI	Target Context	# Activities
12139458	10.1021/jm020815d	Cavia porcellus	6
19093883	10.1021/jm801195k	NON-PROTEIN TARGET	3
19093883	10.1021/jm801195k	A2780	3
19093883	10.1021/jm801195k	Unchecked	3
19323482	10.1021/jm801351u	NON-PROTEIN TARGET	3
26962886	10.1021/acs.jmedchem.6b00030	Left atrium	2
19323482	10.1021/jm801351u	Aorta	1
26962886	10.1021/acs.jmedchem.6b00030	Right atrium	1
26962886	10.1021/acs.jmedchem.6b00030	Aorta	1

Data from ChEMBL 36 via Core Engine