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Compound Detail

CHEMBL40391

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Nc1cccc(-c2ccc(CCN3CCN(CC(=O)c4ccccc4)CC3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40391
Phase Preclinical
Structure Type MOL
InChI Key FUYOBXOTRAXEFA-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.37
ALogP
5
HBA
1
HBD
62.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O
MW 400.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 6.9
Ki 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 IC50 6.9 6.9 127.0 2
Nitric oxide synthase 1
CHEMBL3568
 IC50 6.85 6.85 140.0 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.5 6.5 320.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.23 6.23 590.0 1
Nitric oxide synthase 3
CHEMBL4803
 IC50 6.05 6.05 887.0 3

Pharmacokinetic Data

Parameter Value Units Species
Cmax 4244.38 nM Rattus norvegicus
Cmax 1123.51 nM Rattus norvegicus
Cmax 27463.61 nM Rattus norvegicus
T1/2 3.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 IC50 = 127.0 nM 6.9 Inhibitory activity against rat neuronal nitric oxide synthase (nNOS) 10498210
Nitric oxide synthase 1 IC50 = 127.0 nM 6.9 In vitro inhibition of rat neuronal nitric oxide synthase 14998342
Nitric oxide synthase 1 IC50 = 140.0 nM 6.85 Inhibitory activity against human neuronal nitric oxide synthase (nNOS) 10498210
Nitric oxide synthase 1 IC50 = 140.0 nM 6.85 In vitro inhibition of human neuronal nitric oxide synthase 14998342
Nitric oxide synthase 1 IC50 = 140.0 nM 6.85 Inhibitory activity against neuronal nitric oxide synthase in human 15357982
Muscarinic acetylcholine receptor M2 Ki = 320.0 nM 6.5 Binding affinity of compound to m2 muscarinic receptor 10498210
Muscarinic acetylcholine receptor M4 Ki = 590.0 nM 6.23 Binding ability of compound to m4 muscarinic receptor 10498210
Nitric oxide synthase 3 IC50 = 887.0 nM 6.05 Inhibitory activity against human endothelial nitric oxide synthase (eNOS) 10498210
Nitric oxide synthase 3 IC50 = 887.0 nM 6.05 In vitro inhibition of human endothelial nitric oxide synthase 14998342
Nitric oxide synthase 3 IC50 = 887.0 nM 6.05 Inhibitory activity against endothelial nitric oxide synthase in human 15357982

Literature References

PubMed DOI Target Context # Activities
10498210 10.1016/s0960-894x(99)00432-1 Rattus norvegicus 4
10498210 10.1016/s0960-894x(99)00432-1 Nitric oxide synthase 1 2
14998342 10.1021/jm030519g Nitric oxide synthase 1 2
10498210 10.1016/s0960-894x(99)00432-1 Nitric oxide synthase 3 1
10498210 10.1016/s0960-894x(99)00432-1 D(2) dopamine receptor 1
10498210 10.1016/s0960-894x(99)00432-1 Muscarinic acetylcholine receptor M2 1
10498210 10.1016/s0960-894x(99)00432-1 Muscarinic acetylcholine receptor M4 1
14998342 10.1021/jm030519g Nitric oxide synthase 3 1
14998342 10.1021/jm030519g Nitric oxide synthase, inducible 1
15357982 10.1016/j.bmcl.2004.06.043 Nitric oxide synthase 1 1
15357982 10.1016/j.bmcl.2004.06.043 Nitric oxide synthase 3 1
15357982 10.1016/j.bmcl.2004.06.043 Nitric-oxide synthase (endothelial and brain) 1

Data from ChEMBL 36 via Core Engine