Compound Detail
CHEMBL180680
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O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)CC1)c1cccc2c1OCCO2
Basic Information
| ChEMBL ID | CHEMBL180680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYZBLIGDGMDADS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
2.58
ALogP
7
HBA
1
HBD
91.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 10.3 | 10.3 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 44.0 | % | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Canis lupus familiaris |
| Vd | 1.5 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.05012 | nM | 10.3 | Inhibitory constant for human cloned 5-HT4 receptor | 15745824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745824 | 10.1016/j.bmcl.2005.01.039 | ADMET | 6 |
| 15745824 | 10.1016/j.bmcl.2005.01.039 | 5-hydroxytryptamine receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine