Compound Detail
CHEMBL394268
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CC[C@H](C)[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C(=O)CCSSC[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 | CHEMBL394268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBEGYQDVCITYKL-JEDRZNSQSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
976.2
MW (Da)
-2.12
ALogP
13
HBA
10
HBD
353.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.91
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | Kd | 6.91 | 6.91 | 123.0 | 1 |
| Oxytocin receptor CHEMBL2049 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Kd | = | 123.03 | nM | 6.91 | Antagonist activity in rat uterus by uterotonic assay | 17316912 |
| Oxytocin receptor | IC50 | = | 8500.0 | nM | 5.07 | 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 | 5 |
Data from ChEMBL 36 via Core Engine