Compound Detail

CHEMBL2419040

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CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccc(F)cn1.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2419040
Phase	Preclinical
Structure Type	MOL
InChI Key	QRMBLUCUNCELSL-BXAMJMJUSA-N
Parent Compound	CHEMBL3039740
Active Moiety	CHEMBL3039740

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

530.1

MW (Da)

4.18

ALogP

HBA

HBD

77.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	9.0	9.0	1.0	1
Renin CHEMBL2046264	IC50	8.01	8.01	9.7	1

Parameter	Value	Units	Species
AUC	-194.0	mmHg.hr	Macaca fascicularis
AUC	-535.0	mmHg.hr	Rattus norvegicus
AUC	2580.0	ng.hr.mL-1	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	1.0	nM	9.0	Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Il...	23886807
Renin	IC50	=	9.7	nM	8.01	Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level aft...	23886807

PubMed	DOI	Target Context	# Activities
23886807	10.1016/j.bmc.2013.06.057	Renin	3
23886807	10.1016/j.bmc.2013.06.057	Cynomolgus monkey	2
23886807	10.1016/j.bmc.2013.06.057	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23886807	10.1016/j.bmc.2013.06.057	Cytochrome P450 2D6	1
23886807	10.1016/j.bmc.2013.06.057	Cytochrome P450 3A4	1
23886807	10.1016/j.bmc.2013.06.057	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine