Compound Detail
CHEMBL102994
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Basic Information
| ChEMBL ID | CHEMBL102994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEQLKNFXPQACMA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
5.60
ALogP
5
HBA
0
HBD
68.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 7.36 | 7.36 | 44.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 600.0 | nM | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 7.9 | nM | 8.1 | Binding affinity against cloned human oxytocin receptor from human embryonic kid... | 9873680 |
| Oxytocin receptor | Ki | = | 44.0 | nM | 7.36 | Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine | 9873680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873680 | 10.1016/s0960-894x(98)00568-x | Oxytocin receptor | 2 |
| 9873680 | 10.1016/s0960-894x(98)00568-x | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine