Compound Detail
CHEMBL106516
THIOCITRULLINE 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 | CHEMBL106516 |
| Name | THIOCITRULLINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGVMVBQRKZPFLB-YFKPBYRVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
205.3
MW (Da)
0.07
ALogP
4
HBA
4
HBD
99.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against neuronal nitric oxide synthase (nNOS) | 14736250 |
| Nitric oxide synthase 1 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory concentration against human neuronal nitric oxide synthase expressed ... | 15911272 |
| Nitric oxide synthase, inducible | IC50 | = | 300.0 | nM | 6.52 | Inhibitory concentration against human inducible nitric oxide synthase expressed... | 15911272 |
| Nitric oxide synthase 3 | IC50 | = | 400.0 | nM | 6.4 | Inhibitory concentration against human endothelial nitric oxide synthase express... | 15911272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7512141 | 10.1021/jm00033a004 | Nitric oxide synthase 1 | 3 |
| 7512141 | 10.1021/jm00033a004 | Nitric oxide synthase, inducible | 3 |
| 17895252 | 10.1074/jbc.m707231200 | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | 3 |
| 10447959 | 10.1021/jm990111c | Unchecked | 2 |
| 14736250 | 10.1021/jm030297m | Nitric oxide synthase 1 | 1 |
| 15911272 | 10.1016/j.bmcl.2005.03.078 | Nitric oxide synthase 1 | 1 |
| 15911272 | 10.1016/j.bmcl.2005.03.078 | Nitric oxide synthase, inducible | 1 |
| 15911272 | 10.1016/j.bmcl.2005.03.078 | Nitric oxide synthase 3 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine