Compound Detail
CHEMBL395430
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NC(C)(C)C(=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 | CHEMBL395430 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VQOHKFLFXMHMBH-LQGOSMBMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
995.2
MW (Da)
-3.70
ALogP
15
HBA
13
HBD
408.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.12
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 75.0 | nM | 7.12 | Displacement of [3H]OT from human OT receptor expressed in HEK cells | 17316912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17316912 | 10.1016/j.ejmech.2006.12.016 | Oxytocin receptor | 4 |
Data from ChEMBL 36 via Core Engine