Compound Detail
CHEMBL301708
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CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)N2CCN(CC2)C(=O)[C@H]2CCCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL301708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFIPKNOYSOECEH-HRHQHYIOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
781.0
MW (Da)
2.92
ALogP
6
HBA
3
HBD
158.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Vasopressin V1 receptor CHEMBL2095221 | Ki | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 4.2 | nM | 8.38 | Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor | 2163451 |
| Vasopressin V2 receptor | Ki | = | 240.0 | nM | 6.62 | Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin... | 2163451 |
| Vasopressin V1 receptor | Ki | = | 9500.0 | nM | 5.02 | Inhibition of [3H]arginine vasopressin binding to rat liver Vasopressin V1 recep... | 2163451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2163451 | 10.1021/jm00169a001 | No relevant target | 2 |
| 2163451 | 10.1021/jm00169a001 | Oxytocin receptor | 1 |
| 2163451 | 10.1021/jm00169a001 | Vasopressin V1 receptor | 1 |
| 2163451 | 10.1021/jm00169a001 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine