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Compound Detail

CHEMBL6808

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Basic Information

ChEMBL ID CHEMBL6808
Phase Preclinical
Structure Type MOL
InChI Key GGDLOMFAKKVDPT-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

112.2
MW (Da)
0.77
ALogP
2
HBA
1
HBD
38.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H12N2
MW 112.18
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness 0.55

Activity Summary

IC50 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3568
 IC50 7.8 7.25 16.0 2
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 7.8 7.41 16.0 3
Nitric oxide synthase 3
CHEMBL4803
 IC50 6.84 6.4867 146.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 16.0 nM 7.8 Inhibitory activity against inducible nitric oxide synthase (iNOS) 10987430
Nitric oxide synthase 1 IC50 = 16.0 nM 7.8 Inhibitory activity against human Neuronal nitric oxide synthase (nNOS) 15808455
Nitric oxide synthase, inducible IC50 = 37.0 nM 7.43 Inhibitory activity against human Inducible nitric oxide synthase (iNOS) 15808455
Nitric oxide synthase, inducible IC50 = 100.0 nM 7.0 Inhibition of human Inducible nitric oxide synthase 9438025
Nitric oxide synthase 3 IC50 = 146.0 nM 6.84 Inhibitory activity against human Endothelial nitric oxide synthase (eNOS) 15808455
Nitric oxide synthase 1 IC50 = 200.0 nM 6.7 Inhibition of human Neuronal nitric oxide synthase 9438025
Nitric oxide synthase 3 IC50 = 220.0 nM 6.66 Inhibitory activity against endothelial nitric oxide synthase (eNOS) 10987430
Nitric oxide synthase 3 IC50 = 1100.0 nM 5.96 inhibition of human endothelial constitutive Endothelial nitric oxide synthase (... 9438025

Literature References

PubMed DOI Target Context # Activities
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
10987430 10.1016/s0960-894x(00)00389-9 Mus musculus 1
10987430 10.1016/s0960-894x(00)00389-9 Rattus norvegicus 1
9438025 10.1021/jm9705059 Nitric oxide synthase, inducible 1
9438025 10.1021/jm9705059 Nitric oxide synthase 3 1
9438025 10.1021/jm9705059 Nitric oxide synthase 1 1
9438025 10.1021/jm9705059 Rattus norvegicus 1
9438025 10.1021/jm9705059 Nitric oxide synthase (inducible and endothelial) 1
9438025 10.1021/jm9705059 Nitric oxide sythases; iNOS & nNOS 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide synthase, inducible 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide synthase 3 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide synthase 1 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide synthase (inducible and endothelial) 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide sythases; iNOS & nNOS 1
15808455 10.1016/j.bmcl.2005.02.067 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine