Compound Detail
CHEMBL1643613
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CCCCNCc1ccc(-c2nc(CN(C3CCS(=O)(=O)C3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL1643613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLIFUIXFNAQSIU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.8
MW (Da)
4.09
ALogP
8
HBA
1
HBD
105.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL1921 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 1258.93 | nM | 5.9 | 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 | Rattus norvegicus | 4 |
| 21146408 | 10.1016/j.bmcl.2010.11.061 | ADMET | 2 |
| 21146408 | 10.1016/j.bmcl.2010.11.061 | Vasopressin V1b receptor | 1 |
Data from ChEMBL 36 via Core Engine