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Compound Detail

CHEMBL7889

L-NIL
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CC(=N)NCCCC[C@H](N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7889
Name L-NIL
Phase Preclinical
Structure Type MOL
InChI Key ONYFNWIHJBLQKE-ZETCQYMHSA-N
10
Targets
50
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

187.2
MW (Da)
0.16
ALogP
3
HBA
4
HBD
99.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H17N3O2
MW 187.24
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 1.19

Activity Summary

IC50 48 meas. best 7.0
Kd 1 meas. best 4.96
Ki 1 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 7.0 5.8177 100.0 13
Nitric oxide synthase 1
CHEMBL3568
 IC50 5.82 4.7636 1500.0 11
RAW264.7
CHEMBL612557
 IC50 5.81 4.9357 1550.0 7
Nitric oxide synthase 1
CHEMBL3048
 IC50 5.8 5.8 1600.0 1
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.67 5.67 2160.0 1
Nitric oxide synthase 3
CHEMBL4803
 IC50 5.62 5.2675 2400.0 8
DLD-1
CHEMBL614285
 IC50 5.55 5.55 2800.0 1
Nitric oxide synthase, inducible
CHEMBL3464
 IC50 5.48 5.48 3300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.12 5.12 7500.0 1
Nucleic Acid
CHEMBL345
 Kd 4.96 4.96 11000.0 1
Nitric oxide synthase, inducible
CHEMBL3051
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 100.0 nM 7.0 Inhibitory activity of compound against human inducible nitric oxide synthase 12620067
Nitric oxide synthase, inducible IC50 = 130.0 nM 6.89 In vitro inhibition of human Inducible nitric oxide synthase. 15163211
Nitric oxide synthase, inducible IC50 = 130.0 nM 6.89 Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by indu... 11327580
Nitric oxide synthase, inducible IC50 = 280.0 nM 6.55 Inhibition of human iNOS expressed in human DLD1 cells after 1 hr 18024030
Nitric oxide synthase, inducible IC50 = 1400.0 nM 5.85 Inhibitory activity against inducible nitric oxide synthase (iNOS) 10987430
Nitric oxide synthase 1 IC50 = 1500.0 nM 5.82 Inhibitory activity against human neuronal nitric oxide synthase 12620067
RAW264.7 IC50 = 1550.0 nM 5.81 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells pretre... 29932657
Nitric oxide synthase 1 IC50 = 1600.0 nM 5.8 In vitro inhibition of human neuronal nitric oxide synthase. 15163211
Nitric oxide synthase 1 IC50 = 1600.0 nM 5.8 Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal ... 11327580
Nitric oxide synthase, inducible IC50 = 2100.0 nM 5.68 Inhibitory concentration against Inducible nitric oxide synthase 15501067
Nitric oxide synthase, inducible IC50 = 2100.0 nM 5.68 Inhibitory activity against Inducible nitric oxide synthase 15357988
Nitric oxide synthase, inducible Ki = 2160.0 nM 5.67 The compound was tested for competitive antagonist of Nitric oxide synthase 10843221
Nitric oxide synthase 3 IC50 = 2400.0 nM 5.62 Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endo... 11327580
Nitric oxide synthase 3 IC50 = 2400.0 nM 5.62 In vitro inhibition of human endothelial nitric oxide synthase. 15163211
Nitric oxide synthase 3 IC50 = 2500.0 nM 5.6 Inhibition of human eNOS expressed in insect SF9 cells after 1 hr 18024030
Nitric oxide synthase 3 IC50 = 2600.0 nM 5.58 Inhibitory activity against human endothelial nitric oxide synthase 12620067
DLD-1 IC50 = 2800.0 nM 5.55 Inhibitory activity against synthesis of inducible nitric oxide synthase by DLD-... 12620067
Nitric oxide synthase, inducible IC50 = 3300.0 nM 5.48 Tested for inhibition of mouse inducible nitric oxide synthase 7525961
Nitric oxide synthase, inducible IC50 = 4600.0 nM 5.34 Inhibitory activity against human inducible nitric oxide synthase 8576908
Nitric oxide synthase, inducible IC50 = 4677.35 nM 5.33 Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... 21684157

Literature References

PubMed DOI Target Context # Activities
24360561 10.1016/j.bmcl.2013.12.018 RAW264.7 3
10843221 10.1016/s0960-894x(00)00171-2 Nitric oxide synthase, inducible 2
15357988 10.1016/j.bmcl.2004.06.033 Nitric oxide synthase 3 2
18024030 10.1016/j.bmcl.2007.10.073 Nitric oxide synthase, inducible 2
7525961 10.1021/jm00049a007 Nitric oxide synthase, inducible 2
30724564 10.1021/acs.jnatprod.8b00418 RAW264.7 2
11327580 10.1016/s0960-894x(01)00119-6 Nitric oxide synthase, inducible 2
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide sythases; iNOS & nNOS 2
14510614 10.1021/np020412g RAW264.7 2
17143270 10.1038/nchembio842 Bacillus subtilis 2
14761191 10.1021/jm030348f Nitric oxide synthase 1 2
14761191 10.1021/jm030348f Nitric oxide synthase 3 2
8576908 10.1021/jm950766n Unchecked 2
17143270 10.1038/nchembio842 Nucleic Acid 2
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide synthase, inducible 1
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide synthase 3 1
14761191 10.1021/jm030348f Nitric oxide synthase, inducible 1
37354740 10.1016/j.ejmech.2023.115566 BV-2 1
8576908 10.1021/jm950766n Nitric oxide synthase 3 1
15163211 10.1021/jm031035n Nitric oxide synthase 1 1

Data from ChEMBL 36 via Core Engine