Compound Detail

CHEMBL3958809

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COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3958809
Phase	Preclinical
Structure Type	MOL
InChI Key	ISBMTDVOSWIALV-RTWAWAEBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.7

MW (Da)

2.16

ALogP

HBA

HBD

108.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	9.42	9.052	0.4	5

Parameter	Value	Units	Species
AUC	-	-	Rattus norvegicus
AUC	-	-	Rattus norvegicus
AUC	14.1	ng.hr.mL-1	Rattus norvegicus
CL	92.32	mL.min-1.kg-1	Rattus norvegicus
CL	121.02	mL.min-1.kg-1	Rattus norvegicus
F	1.0	%	Rattus norvegicus
F	1.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	0.38	nM	9.42	Inhibition of recombinant human renin using angiotensinogen as substrate pretrea...	29754833
Renin	IC50	=	0.79	nM	9.1	Inhibition of renin in human plasma by radioimmunoassay	27774132
Renin	IC50	=	0.79	nM	9.1	Inhibition of renin in human plasma by radioimmunoassay	29754833
Renin	IC50	=	1.5	nM	8.82	Inhibition of recombinant human preprorenin expressed in human 293F cells using ...	27774132
Renin	IC50	=	1.5	nM	8.82	Inhibition of recombinant human renin using angiotensinogen as substrate pretrea...	29754833

PubMed	DOI	Target Context	# Activities
29754833	10.1016/j.bmc.2018.04.051	Rattus norvegicus	5
27774132	10.1021/acsmedchemlett.6b00251	ADMET	3
29754833	10.1016/j.bmc.2018.04.051	Renin	3
27774132	10.1021/acsmedchemlett.6b00251	Renin	2
29754833	10.1016/j.bmc.2018.04.051	No relevant target	2

Data from ChEMBL 36 via Core Engine