Compound Detail

CHEMBL1761523

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COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1761523
Phase	Preclinical
Structure Type	MOL
InChI Key	VHSIEYYFBUUDJV-NOCHOARKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

713.7

MW (Da)

7.37

ALogP

HBA

HBD

89.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 10.01

Ki 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	10.01	8.99	0.1	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	6.89	6.89	130.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.25	5.25	5600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	0.097	nM	10.01	Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH...	21429746
Renin	IC50	=	10.6	nM	7.97	Inhibition of human recombinant renin in human citreated-plasma	21429746
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	130.0	nM	6.89	Binding affinity to human ERG	21429746
Cytochrome P450 3A4	IC50	=	5600.0	nM	5.25	Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6b...	21429746

PubMed	DOI	Target Context	# Activities
21429746	10.1016/j.bmcl.2011.02.067	Cytochrome P450 3A4	3
21429746	10.1016/j.bmcl.2011.02.067	Renin	2
21429746	10.1016/j.bmcl.2011.02.067	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine