Compound Detail
CHEMBL2369514
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CSCCC[C@H](NC(=O)N[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2369514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUOXNXMDEDZDOX-FHLKQELJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
806.9
MW (Da)
-2.83
ALogP
13
HBA
12
HBD
322.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 70.0 | nM | 7.16 | Compound was tested in vitro for inhibiting electrically stimulated muscle contr... | - |
| Cavia porcellus | IC50 | = | 110.0 | nM | 6.96 | Compound was tested in vitro for inhibiting electrically stimulated muscle contr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00395-8 | Cavia porcellus | 2 |
| - | 10.1016/S0960-894X(97)00395-8 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine