Compound Detail
CHEMBL321691
ETHYLISOTHIOUREA Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL321691 |
| Name | ETHYLISOTHIOUREA |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFIZBHJTOHUOEK-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
104.2
MW (Da)
0.63
ALogP
2
HBA
2
HBD
49.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.28
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | Ki | = | 5.2 | nM | 8.28 | Binding affinity against mouse Inducible nitric oxide synthase (iNOS) | 8978842 |
| Nitric oxide synthase 1 | Ki | = | 29.0 | nM | 7.54 | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | 18477512 |
| Nitric oxide synthase 3 | Ki | = | 39.0 | nM | 7.41 | Inhibition of eNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine... | 36063653 |
| Nitric oxide synthase, inducible | IC50 | = | 160.0 | nM | 6.8 | The compound was evaluated for the inhibitory potencies using human Inducible ni... | 8978842 |
| Nitric oxide synthase, inducible | Ki | = | 190.0 | nM | 6.72 | Inhibition of iNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine... | 36063653 |
| Nitric oxide synthase 3 | IC50 | = | 1300.0 | nM | 5.89 | The compound was evaluated for the inhibitory potencies using human Endothelial ... | 8978842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8978842 | 10.1021/jm960481q | Nitric oxide synthase, inducible | 2 |
| 10447959 | 10.1021/jm990111c | Unchecked | 2 |
| 19144449 | 10.1016/j.ejmech.2008.12.007 | Nitric oxide synthase 3 | 2 |
| 19144449 | 10.1016/j.ejmech.2008.12.007 | Nitric oxide synthase, inducible | 2 |
| 19144449 | 10.1016/j.ejmech.2008.12.007 | Nitric oxide synthase 1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 8978842 | 10.1021/jm960481q | Nitric oxide synthase 3 | 1 |
| 8978842 | 10.1021/jm960481q | Nitric oxide synthase (inducible and endothelial) | 1 |
| 8978842 | 10.1021/jm960481q | Rattus norvegicus | 1 |
| 18477512 | 10.1016/j.bmc.2008.04.036 | Nitric oxide synthase 1 | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase 3 | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine