Compound Detail
CHEMBL294609
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL294609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMTPVCVORKDABN-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
164.2
MW (Da)
2.17
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.55 | 7.27 | 28.0 | 3 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 6.82 | 6.82 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 28.0 | nM | 7.55 | Inhibitory activity against inducible nitric oxide synthase (iNOS) | 10987430 |
| Nitric oxide synthase, inducible | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human iNOS | 19323559 |
| Nitric oxide synthase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory activity against neuronal nitric oxide synthase | 10987430 |
| Nitric oxide synthase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human nNOS | 19323559 |
| Nitric oxide synthase 3 | IC50 | = | 150.0 | nM | 6.82 | Inhibitory activity against endothelial nitric oxide synthase (eNOS) | 10987430 |
| Nitric oxide synthase 3 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human eNOS | 19323559 |
| Nitric oxide synthase, inducible | IC50 | = | 193.0 | nM | 6.71 | Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 3... | 19323559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10987430 | 10.1016/s0960-894x(00)00389-9 | Nitric oxide sythases; iNOS & nNOS | 2 |
| 19323559 | 10.1021/jm801556h | Nitric oxide synthase, inducible | 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 |
| 10987430 | 10.1016/s0960-894x(00)00389-9 | Nitric oxide synthase 1 | 1 |
| 19323559 | 10.1021/jm801556h | Nitric oxide synthase 3 | 1 |
| 19323559 | 10.1021/jm801556h | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine