Compound Detail
CHEMBL44340
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Basic Information
| ChEMBL ID | CHEMBL44340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLICJSLDCJXZBG-MSOLQXFVSA-N |
2
Targets
7
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
395.9
MW (Da)
3.32
ALogP
5
HBA
3
HBD
113.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.75 | 5.7083 | 1800.0 | 6 |
| Unchecked CHEMBL612545 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 61.0 | % | Rattus norvegicus |
| T1/2 | 7.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 1800.0 | nM | 5.75 | The inhibitory concentration (IC50) for vasorelaxation on rat aorta | 11356099 |
| Rattus norvegicus | IC50 | = | 1800.0 | nM | 5.75 | Tested for the vasorelaxant potency in methoxamine contracted rat aorta | 7650676 |
| Rattus norvegicus | IC50 | = | 1800.0 | nM | 5.75 | In vitro relaxation of rat aorta precontracted with methoxamine. | 10479302 |
| Rattus norvegicus | IC50 | = | 1800.0 | nM | 5.75 | Vasorelaxant potency determined by inhibition of methoxamine-contracted rat aort... | 8254626 |
| Rattus norvegicus | IC50 | = | 1800.0 | nM | 5.75 | Vasorelaxant potency determined by measurement of IC50 value for relaxation of r... | 9016325 |
| Rattus norvegicus | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of methoxamine-contracted rat aorta (Vasorelaxant potency) | 11708922 |
| Unchecked | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory concentration towards rat mitochondrial F1F0-ATP synthase using a hex... | 14971888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708922 | 10.1021/jm010183f | Rattus norvegicus | 6 |
| 7650676 | 10.1021/jm00017a007 | Rattus norvegicus | 3 |
| 8254626 | 10.1021/jm00076a027 | Rattus norvegicus | 3 |
| 9016325 | 10.1021/jm9605905 | Rattus norvegicus | 3 |
| 11356099 | 10.1021/jm000484+ | Rattus norvegicus | 2 |
| 10479302 | 10.1021/jm990196h | Rattus norvegicus | 2 |
| 14971888 | 10.1021/jm030291x | Unchecked | 2 |
| 11356099 | 10.1021/jm000484+ | Unchecked | 1 |
| 10479302 | 10.1021/jm990196h | Unchecked | 1 |
| 8254626 | 10.1021/jm00076a027 | ADMET | 1 |
| 8254626 | 10.1021/jm00076a027 | Unchecked | 1 |
| 19595602 | 10.1016/j.bmc.2009.06.028 | Heart | 1 |
Data from ChEMBL 36 via Core Engine