Compound Detail
CHEMBL233281
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CCc1ccc(C[C@H]2NC(=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)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL233281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONPHDFZBCZCBOB-RPIRUBEASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
992.2
MW (Da)
-1.79
ALogP
13
HBA
11
HBD
362.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | Kd | 8.3 | 7.4 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Kd | = | 5.012 | nM | 8.3 | Antagonist activity in rat uterus by uterotonic assay | 17316912 |
| Oxytocin receptor | Kd | = | 316.23 | nM | 6.5 | Antagonist activity in phenoxybenzamine-treated rat by Pressor assay | 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