Compound Detail

CHEMBL240355

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CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL240355
Phase	Preclinical
Structure Type	MOL
InChI Key	GBXSOZDYCSBLQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

1.51

ALogP

HBA

HBD

136.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	7.7	7.4825	20.0	4

Parameter	Value	Units	Species
T1/2	0.6667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	20.0	nM	7.7	Inhibition of human renin by fluorescent tGFP assay	17574423
Renin	IC50	=	20.0	nM	7.7	Inhibition of human recombinant renin in buffer	20731374
Renin	IC50	=	20.0	nM	7.7	Inhibition of recombinant human renin	28601508
Renin	IC50	=	147.0	nM	6.83	Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreate...	28601508

PubMed	DOI	Target Context	# Activities
28601508	10.1016/j.bmc.2017.05.032	Renin	2
17574423	10.1016/j.bmc.2007.05.069	Renin	1
17574423	10.1016/j.bmc.2007.05.069	Liver microsomes	1
17574423	10.1016/j.bmc.2007.05.069	No relevant target	1
17574423	10.1016/j.bmc.2007.05.069	Caco-2	1
17574423	10.1016/j.bmc.2007.05.069	Cytochrome P450 3A4	1
17574423	10.1016/j.bmc.2007.05.069	Cytochrome P450 2D6	1
17574423	10.1016/j.bmc.2007.05.069	Cytochrome P450 2C9	1
20731374	10.1021/jm901885s	Renin	1
28601508	10.1016/j.bmc.2017.05.032	No relevant target	1

Data from ChEMBL 36 via Core Engine