Compound Detail

CHEMBL514508

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O=C1NC(=O)C2C3c4ccccc4C(c4cccc(Cl)c43)C12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514508
Phase	Preclinical
Structure Type	MOL
InChI Key	CPDHISTXKSJSLT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.8

MW (Da)

2.82

ALogP

HBA

HBD

46.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.06

IC50 1 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Left atrium CHEMBL2367407	EC50	6.06	6.06	870.0	1
Right atrium CHEMBL2367363	EC50	5.97	5.97	1080.0	1
Ileum CHEMBL613680	EC50	5.93	5.93	1180.0	1
Voltage-gated calcium channel CHEMBL2363032	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Left atrium	EC50	=	870.0	nM	6.06	Negative inotropic activity in guinea pig left atrium assessed as decrease in de...	30530190
Right atrium	EC50	=	1080.0	nM	5.97	Negative inotropic activity in guinea pig spontaneously beating spontaneously be...	30530190
Ileum	EC50	=	1180.0	nM	5.93	Inhibition of calcium-induced contraction in K+-depolarized guinea pig ileum	30530190
Voltage-gated calcium channel	IC50	=	11000.0	nM	4.96	Inhibition of K+-induced voltage gated calcium channel opening in human SH-SY5Y ...	30530190

PubMed	DOI	Target Context	# Activities
19203272	10.1021/jm801589x	NON-PROTEIN TARGET	3
30530190	10.1016/j.ejmech.2018.12.003	Right atrium	3
30530190	10.1016/j.ejmech.2018.12.003	Ileum	2
30530190	10.1016/j.ejmech.2018.12.003	SH-SY5Y	2
30530190	10.1016/j.ejmech.2018.12.003	Left atrium	2
30530190	10.1016/j.ejmech.2018.12.003	Voltage-gated calcium channel	2
30530190	10.1016/j.ejmech.2018.12.003	Aorta	1

Data from ChEMBL 36 via Core Engine