Compound Detail
CHEMBL1807268
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CC2)C(=O)N[C@H]2CC[C@H](N(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1807268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTPSMJSGADIFSS-VDKIKQQVSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.1
MW (Da)
4.10
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 7.86 | 7.86 | 13.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 85.0 | 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 | = | 0.5248 | nM | 9.28 | Displacement of [3H]AVP from human V1A receptor expressed in CHO cells | 21700453 |
| Vasopressin V1a receptor | Ki | = | 13.8 | nM | 7.86 | 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