Compound Detail

CHEMBL260629

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N=C(NO)NCCC[C@H](N)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260629
Phase	Preclinical
Structure Type	MOL
InChI Key	FQWRAVYMZULPNK-BYPYZUCNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

190.2

MW (Da)

-1.32

ALogP

HBA

HBD

131.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 6.82

Ki 4 meas. best 5.8

Kd 2 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Arginase-1 CHEMBL1075097	IC50	6.82	6.13	150.0	2
Arginase-2, mitochondrial CHEMBL1795148	IC50	5.8	5.8	1600.0	1
Arginase-2, mitochondrial CHEMBL1795148	Ki	5.8	5.8	1600.0	1
Arginase-1 CHEMBL1075097	Kd	5.44	5.44	3600.0	1
Nitric oxide synthase, inducible CHEMBL4481	Kd	5.29	5.29	5100.0	1
Arginase-1 CHEMBL3232699	Ki	5.0	5.0	10000.0	1
Arginase-1 CHEMBL3232699	IC50	4.7	4.7	20000.0	2
Arginase-1 CHEMBL1075060	Ki	4.52	4.52	30000.0	1
Unchecked CHEMBL612545	Ki	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Arginase-1	IC50	=	150.0	nM	6.82	Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-argin...	33773287
Arginase-2, mitochondrial	IC50	=	1600.0	nM	5.8	Binding affinity to human ARG2 assessed as inhibition constant	33773287
Arginase-2, mitochondrial	Ki	=	1600.0	nM	5.8	Inhibition of human Arg2 at pH 7.5	32828425
Arginase-1	IC50	=	3600.0	nM	5.44	Binding affinity to human ARG1 assessed as dissociation constant	33773287
Arginase-1	Kd	=	3600.0	nM	5.44	Binding affinity to human Arg1 at pH 8.5	32828425
Nitric oxide synthase, inducible	Kd	=	5100.0	nM	5.29	Binding affinity to iNOS with heme domain construct assessed as spectral binding...	19230661
Arginase-1	Ki	=	10000.0	nM	5.0	Inhibition of Sprague-Dawley rat liver arginase 1 assessed as inhibition constan...	36063653
Arginase-1	IC50	=	20000.0	nM	4.7	Inhibition of rat Arg1 at pH 7.4	32828425
Arginase-1	IC50	=	20000.0	nM	4.7	Inhibition of rat ARG1	33773287
Arginase-1	Ki	=	30000.0	nM	4.52	Inhibition of bovine liver arginase	18083522
Unchecked	Ki	=	30000.0	nM	4.52	Inhibition of bovine arginase	36063653

PubMed	DOI	Target Context	# Activities
23782349	10.1021/jm400146r	Unchecked	6
23782349	10.1021/jm400146r	Aorta	5
27548300	10.1021/acs.jmedchem.6b00810	J774.A1	4
23782349	10.1021/jm400146r	Liver	3
23782349	10.1021/jm400146r	No relevant target	3
25522110	10.1021/jm501723p	Unchecked	3
33773287	10.1016/j.ejmech.2021.113356	Arginase-1	3
36063653	10.1016/j.bmc.2022.116970	Arginase-1	3
19230661	10.1016/j.bmcl.2009.01.076	Nitric oxide synthase, inducible	2
27548300	10.1021/acs.jmedchem.6b00810	Nitric oxide synthase, inducible	2
32828425	10.1016/j.bmc.2020.115658	Arginase-1	2
18083522	10.1016/j.bmc.2007.11.066	Arginase-1	1
32828425	10.1016/j.bmc.2020.115658	Arginase-2, mitochondrial	1
33773287	10.1016/j.ejmech.2021.113356	Arginase-2, mitochondrial	1
36063653	10.1016/j.bmc.2022.116970	Unchecked	1

Data from ChEMBL 36 via Core Engine