Compound Detail
CHEMBL2017868
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CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C\I)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL2017868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJWAEMNLDJQLSS-TVPGTPATSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
707.6
MW (Da)
4.33
ALogP
6
HBA
0
HBD
96.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2016427 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Vasopressin V1a receptor CHEMBL2016428 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.28 | 6.28 | 530.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 6.24 | 6.24 | 580.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | Ki | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 4.2 | nM | 8.38 | Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs | 22425346 |
| Oxytocin receptor | Ki | = | 5.7 | nM | 8.24 | Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liqui... | 22425346 |
| Vasopressin V1a receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 h... | 22425346 |
| Vasopressin V1a receptor | Ki | = | 530.0 | nM | 6.28 | Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintil... | 22425346 |
| Vasopressin V2 receptor | Ki | = | 580.0 | nM | 6.24 | Displacement of [3H]-AVP from human vasopressin V2 receptor after 1.5 hrs by liq... | 22425346 |
| Vasopressin V1b receptor | Ki | = | 9600.0 | nM | 5.02 | Displacement of [3H]-AVP from human V1b receptor after 1.5 hrs by liquid scintil... | 22425346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22425346 | 10.1016/j.bmc.2012.02.019 | Oxytocin receptor | 2 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V1a receptor | 2 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V1b receptor | 1 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V2 receptor | 1 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine