Compound Detail
CHEMBL251715
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COc1cc(C(=O)N2CC[C@]3(C=C(c4nnn[nH]4)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL251715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGZGBQUMQMLFIY-PMERELPUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.0
MW (Da)
5.71
ALogP
6
HBA
2
HBD
113.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells a... | 17942308 |
| Vasopressin V1a receptor | IC50 | = | 63.0 | nM | 7.2 | Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells ... | 17942308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17942308 | 10.1016/j.bmcl.2007.09.059 | Vasopressin V1a receptor | 2 |
| 17942308 | 10.1016/j.bmcl.2007.09.059 | Vasopressin V2 receptor | 2 |
Data from ChEMBL 36 via Core Engine