Compound Detail

CHEMBL107528

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL107528
Phase	Preclinical
Structure Type	MOL
InChI Key	AOMXURITGZJPKB-ZETCQYMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.3

MW (Da)

-0.30

ALogP

HBA

HBD

111.2

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 3 meas. best 6.26

IC50 2 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	6.26	6.26	550.0	1
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036	Ki	4.05	4.05	90000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	550.0	nM	6.26	Inhibition of rat nNOS	23458846
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	Ki	=	90000.0	nM	4.05	Inhibition of human DDAH1 by plate-reader assay	19013076
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	Ki	=	90000.0	nM	4.05	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
10447959	10.1021/jm990111c	Unchecked	2
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
19144449	10.1016/j.ejmech.2008.12.007	Nitric oxide synthase 3	2
19144449	10.1016/j.ejmech.2008.12.007	Nitric oxide synthase, inducible	2
19144449	10.1016/j.ejmech.2008.12.007	Nitric oxide synthase 1	2
23458846	10.1021/jm3015926	Unchecked	2
36063653	10.1016/j.bmc.2022.116970	N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	2
23458846	10.1021/jm3015926	Nitric oxide synthase 1	1

Data from ChEMBL 36 via Core Engine