Compound Detail
CHEMBL177885
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CN(C)C1CCN(C(=O)COc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL177885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLCAZWBNRXOFBZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
6.58
ALogP
6
HBA
1
HBD
82.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL3766 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Vasopressin V1 receptor CHEMBL2095221 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Vasopressin V1 receptor CHEMBL2111456 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as ra... | 14695824 |
| Vasopressin V2 receptor | IC50 | = | 8.0 | nM | 8.1 | Inhibitory activity against human recombinant arginine vasopressin V2 receptor u... | 14695824 |
| Vasopressin V1 receptor | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity against arginine vasopressin V1 receptor using [3H]AVP as ra... | 14695824 |
| Vasopressin V1 receptor | IC50 | = | 50.0 | nM | 7.3 | Inhibitory activity against arginine vasopressin V1 receptor using [3H]AVP as ra... | 14695824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695824 | 10.1021/jm030287l | Vasopressin V1 receptor | 2 |
| 14695824 | 10.1021/jm030287l | Vasopressin V2 receptor | 2 |
| 14695824 | 10.1021/jm030287l | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine