Compound Detail
CHEMBL1643593
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COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)C2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1643593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKBUSCBMDIFKTG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
4.65
ALogP
6
HBA
0
HBD
79.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL1921 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 630.96 | nM | 6.2 | Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed ... | 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