Compound Detail
CHEMBL1643590
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(S(=O)(=O)N(Cc2csc(-c3ccc(CNCc4ccoc4)cc3)n2)C2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1643590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJLFSDUMPYNLFI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
5.84
ALogP
7
HBA
1
HBD
84.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL1921 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 4.7 | 4.7 | 19952.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 398.11 | nM | 6.4 | Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed ... | 21146408 |
| Vasopressin V1a receptor | Ki | = | 6309.57 | nM | 5.2 | Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed ... | 21146408 |
| Oxytocin receptor | Ki | = | 19952.62 | nM | 4.7 | Antagonist activity at recombinant oxytocin receptor expressed in CHO cells asse... | 21146408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21146408 | 10.1016/j.bmcl.2010.11.061 | Vasopressin V1b receptor | 1 |
| 21146408 | 10.1016/j.bmcl.2010.11.061 | Vasopressin V1a receptor | 1 |
| 21146408 | 10.1016/j.bmcl.2010.11.061 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine