Compound Detail

CHEMBL438024

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)ccc2OC)nc2sccn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL438024
Phase	Preclinical
Structure Type	MOL
InChI Key	XSPXMNKPLQUBTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.6

MW (Da)

3.66

ALogP

HBA

HBD

100.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.92

Ki 2 meas. best 7.36

EC50 1 meas. best 6.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.36	7.08	44.0	2
Unchecked CHEMBL612545	IC50	6.92	6.17	120.0	3
Unchecked CHEMBL612545	EC50	6.36	6.36	440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	44.0	nM	7.36	Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig...	23586669
Unchecked	IC50	=	120.0	nM	6.92	Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig...	23586669
Unchecked	Ki	=	160.0	nM	6.8	Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi...	23586669
Unchecked	IC50	=	210.0	nM	6.68	Displacement of [3H]-PN200-110 from L-type calcium channel dihydropyridine bindi...	23586669
Unchecked	EC50	=	440.0	nM	6.36	Inotropic activity at L type calcium channel in guinea pig left atrium assessed ...	18303827
Unchecked	IC50	=	12350.0	nM	4.91	Activity at L type calcium channel in K+ depolarized guinea pig longitudinal smo...	18303827

PubMed	DOI	Target Context	# Activities
23586669	10.1021/jm301839q	Unchecked	8
18303827	10.1021/jm070681+	Unchecked	6
30861492	10.1016/j.ejmech.2019.02.075	Voltage-gated L-type calcium channel	6

Data from ChEMBL 36 via Core Engine