Compound Detail
CHEMBL2170577
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Basic Information
| ChEMBL ID | CHEMBL2170577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKWUTGKXAYYDKK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
3.49
ALogP
7
HBA
0
HBD
96.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thoracic aorta CHEMBL2367449 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10780.56 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 0.03333 | hr | Rattus norvegicus |
| T1/2 | 0.2217 | hr | Homo sapiens |
| T1/2 | 24.0 | hr | - |
| T1/2 | 22.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thoracic aorta | EC50 | = | 11000.0 | nM | 4.96 | Vasodilatory activity in Wistar rat denuded thoracic aorta assessed as inhibitio... | 22222158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22222158 | 10.1016/j.bmc.2011.11.065 | Thoracic aorta | 3 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | No relevant target | 3 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | Liver | 3 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | ADMET | 2 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | Mus musculus | 1 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | Serum | 1 |
Data from ChEMBL 36 via Core Engine