Compound Detail
CHEMBL1807280
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O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@@H](O)CC1
Basic Information
| ChEMBL ID | CHEMBL1807280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADOTWAYEZMWJBX-QHAWAJNXSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
3.68
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 6.89 | 6.89 | 128.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 139.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 252.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 1.778 | nM | 8.75 | Displacement of [3H]AVP from human V1A receptor expressed in CHO cells | 21700453 |
| Vasopressin V1a receptor | Ki | = | 128.82 | nM | 6.89 | Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells | 21700453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Vasopressin V1a receptor | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Liver microsomes | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Caco-2 | 2 |
Data from ChEMBL 36 via Core Engine