Compound Detail
CHEMBL4101776
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NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cn2cc(nn2)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4101776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLWBLJFCAKJDGK-QKDODKLFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
0.16
ALogP
9
HBA
7
HBD
209.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 8.87 | 8.695 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 1.349 | nM | 8.87 | Inhibition of human urotensin II-induced contraction in Sprague-Dawley rat aorti... | 28625362 |
| Aorta | EC50 | = | 3.02 | nM | 8.52 | Inhibition of urotensin II-related peptide-induced contraction in Sprague-Dawley... | 28625362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28625362 | 10.1016/j.bmcl.2017.05.088 | Aorta | 5 |
Data from ChEMBL 36 via Core Engine