Compound Detail
CHEMBL4217226
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4217226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDTWSBWZWYKHJU-XDDGOCGTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
681.8
MW (Da)
-1.04
ALogP
10
HBA
8
HBD
251.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 28.0 | nM | 7.55 | Agonist activity at human OTR expressed in CHO cells assessed as increase in cal... | 29273395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29273395 | 10.1016/j.bmcl.2017.12.027 | Oxytocin receptor | 2 |
| 29273395 | 10.1016/j.bmcl.2017.12.027 | ADMET | 1 |
| 29273395 | 10.1016/j.bmcl.2017.12.027 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine