Compound Detail
CHEMBL4065900
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NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(nn2)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4065900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WULOMTGRIMSGKQ-BBACVFHCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
762.9
MW (Da)
0.89
ALogP
10
HBA
8
HBD
238.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 9.3 | 8.835 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 0.5012 | nM | 9.3 | Inhibition of urotensin II-related peptide-induced contraction in Sprague-Dawley... | 28625362 |
| Aorta | EC50 | = | 4.266 | nM | 8.37 | Inhibition of human urotensin II-induced contraction in Sprague-Dawley rat aorti... | 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