Compound Detail

CHEMBL507472

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CCC(=N)NCCC[C@H](N)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507472
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYIBCZWVLDODOL-LURJTMIESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

187.2

MW (Da)

0.16

ALogP

HBA

HBD

99.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.0

IC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.0	7.0	100.0	1
Nitric oxide synthase 1 CHEMBL3568	Ki	5.52	5.52	3000.0	1
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036	Ki	4.28	4.28	52000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	100.0	nM	7.0	Inhibition of human recombinant NOS	19013076
Nitric oxide synthase 1	Ki	=	3000.0	nM	5.52	Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline	18477512
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	Ki	=	52000.0	nM	4.28	Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells assessed as i...	36063653

PubMed	DOI	Target Context	# Activities
19013076	10.1016/j.bmc.2008.10.058	N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	3
19013076	10.1016/j.bmc.2008.10.058	Nitric oxide synthase, inducible	2
19013076	10.1016/j.bmc.2008.10.058	Nitric oxide synthase 1	2
19013076	10.1016/j.bmc.2008.10.058	Nitric oxide synthase 3	2
19013076	10.1016/j.bmc.2008.10.058	Unchecked	1
18477512	10.1016/j.bmc.2008.04.036	Nitric oxide synthase 1	1
36063653	10.1016/j.bmc.2022.116970	N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	1

Data from ChEMBL 36 via Core Engine