Compound Detail
CHEMBL3277916
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3277916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFSFGBPLZATHKC-FNRQIBBHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
952.1
MW (Da)
-3.42
ALogP
14
HBA
12
HBD
382.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 10.89 | 10.89 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 0.013 | nM | 10.89 | Agonist activity at human OTR expressed in CHO cells assessed as calcium mobiliz... | 28438540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 985884 | 10.1021/jm00228a017 | Rattus norvegicus | 2 |
| 985884 | 10.1021/jm00228a017 | ADMET | 2 |
| 28438540 | 10.1016/j.bmcl.2017.04.030 | Vasopressin V1a receptor | 2 |
| 28438540 | 10.1016/j.bmcl.2017.04.030 | Unchecked | 2 |
| 985884 | 10.1021/jm00228a017 | Oxytocin receptor | 1 |
| 985884 | 10.1021/jm00228a017 | Gallus gallus | 1 |
| 28438540 | 10.1016/j.bmcl.2017.04.030 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine