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Compound Detail

CHEMBL302657

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CCCc1cc(C)cc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302657
Phase Preclinical
Structure Type MOL
InChI Key QGCCHDIBMYPTPX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

150.2
MW (Da)
1.92
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14N2
MW 150.22
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.57

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3568
 IC50 8.0 7.5633 10.0 3
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 8.0 7.5933 10.0 3
Nitric oxide synthase 3
CHEMBL4803
 IC50 7.47 6.9233 34.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 10.0 nM 8.0 In vitro inhibition of human Inducible nitric oxide synthase. 15163211
Nitric oxide synthase 1 IC50 = 10.0 nM 8.0 In vitro inhibition of human neuronal nitric oxide synthase. 15163211
Nitric oxide synthase, inducible IC50 = 15.0 nM 7.82 Inhibition of human iNOS 18849972
Nitric oxide synthase 1 IC50 = 23.0 nM 7.64 Inhibition of human nNOS 18849972
Nitric oxide synthase 3 IC50 = 34.0 nM 7.47 Inhibition of human eNOS 18849972
Nitric oxide synthase 3 IC50 = 50.0 nM 7.3 In vitro inhibition of human endothelial nitric oxide synthase. 15163211
Nitric oxide synthase 1 IC50 = 90.0 nM 7.05 Inhibitory activity against neuronal nitric oxide synthase 10987430
Nitric oxide synthase, inducible IC50 = 110.0 nM 6.96 Inhibitory activity against inducible nitric oxide synthase (iNOS) 10987430
Nitric oxide synthase 3 IC50 = 1000.0 nM 6.0 Inhibitory activity against endothelial nitric oxide synthase (eNOS) 10987430

Literature References

PubMed DOI Target Context # Activities
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide sythases; iNOS & nNOS 2
18849972 10.1038/nchembio.115 Unchecked 2
15163211 10.1021/jm031035n Nitric oxide synthase, inducible 1
15163211 10.1021/jm031035n Nitric oxide synthase 3 1
15163211 10.1021/jm031035n Nitric oxide synthase 1 1
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 Nitric oxide synthase 1 1
18849972 10.1038/nchembio.115 Nitric oxide synthase 1 1
18849972 10.1038/nchembio.115 Nitric oxide synthase 3 1
18849972 10.1038/nchembio.115 Nitric oxide synthase, inducible 1
18849972 10.1038/nchembio.115 Nitric oxide sythases; iNOS & nNOS 1

Data from ChEMBL 36 via Core Engine