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Compound Detail

CHEMBL61969

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NC1=Nc2ccccc2[C@H]2CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61969
Phase Preclinical
Structure Type MOL
InChI Key DMSOWJWPMAVFDY-PSASIEDQSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

186.3
MW (Da)
2.57
ALogP
2
HBA
1
HBD
38.4
PSA (Ų)
0.66
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 C12H14N2
MW 186.26
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.13

Activity Summary

IC50 9 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3568
 IC50 6.8 6.8 160.0 3
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 5.57 5.57 2700.0 3
Nitric oxide synthase 3
CHEMBL4803
 IC50 5.48 5.48 3300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 IC50 = 160.0 nM 6.8 Inhibition of human neuronal nitric oxide synthase 14741281
Nitric oxide synthase 1 IC50 = 160.0 nM 6.8 Inhibitory concentration against recombinant human (neuronal nitric oxide syntha... 12781178
Nitric oxide synthase 1 IC50 = 160.0 nM 6.8 Concentration required to inhibit neuronal nitric oxide synthase 12182860
Nitric oxide synthase, inducible IC50 = 2700.0 nM 5.57 Inhibition of human inducible nitric oxide synthase 14741281
Nitric oxide synthase, inducible IC50 = 2700.0 nM 5.57 Inhibitory concentration against human Inducible nitric oxide synthase 12781178
Nitric oxide synthase, inducible IC50 = 2700.0 nM 5.57 In vitro inhibition of inducible nitric oxide synthase. 12182860
Nitric oxide synthase 3 IC50 = 3300.0 nM 5.48 Inhibition of human endothelial nitric oxide synthase 14741281
Nitric oxide synthase 3 IC50 = 3300.0 nM 5.48 Inhibitory concentration against recombinant human Endothelial nitric oxide synt... 12781178
Nitric oxide synthase 3 IC50 = 3300.0 nM 5.48 In vitro inhibition of endothelial nitric oxide synthase. 12182860

Literature References

PubMed DOI Target Context # Activities
14741281 10.1016/j.bmcl.2003.11.022 No relevant target 1
14741281 10.1016/j.bmcl.2003.11.022 Nitric oxide synthase 1 1
14741281 10.1016/j.bmcl.2003.11.022 Nitric oxide synthase 3 1
14741281 10.1016/j.bmcl.2003.11.022 Nitric oxide synthase, inducible 1
14741281 10.1016/j.bmcl.2003.11.022 Nitric-oxide synthase (endothelial and brain) 1
14741281 10.1016/j.bmcl.2003.11.022 Nitric oxide sythases; iNOS & nNOS 1
12781178 10.1016/s0960-894x(03)00351-2 Nitric oxide synthase 1 1
12781178 10.1016/s0960-894x(03)00351-2 Nitric oxide synthase 3 1
12781178 10.1016/s0960-894x(03)00351-2 Nitric oxide synthase, inducible 1
12781178 10.1016/s0960-894x(03)00351-2 Nitric-oxide synthase (endothelial and brain) 1
12781178 10.1016/s0960-894x(03)00351-2 Nitric oxide sythases; iNOS & nNOS 1
12182860 10.1016/s0960-894x(02)00481-x Nitric oxide synthase 1 1
12182860 10.1016/s0960-894x(02)00481-x Nitric oxide synthase 3 1
12182860 10.1016/s0960-894x(02)00481-x Nitric oxide synthase, inducible 1
12182860 10.1016/s0960-894x(02)00481-x Nitric-oxide synthase (endothelial and brain) 1
12182860 10.1016/s0960-894x(02)00481-x Nitric oxide sythases; iNOS & nNOS 1

Data from ChEMBL 36 via Core Engine