Compound Detail
CHEMBL66114
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COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL66114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKVIWGRFRKLFIO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
554.1
MW (Da)
3.74
ALogP
8
HBA
2
HBD
120.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 9.13 | 9.13 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.25 | hr | Sus scrofa |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.7413 | nM | 9.13 | Compound was tested for binding affinity against 5-HT4 receptor in guinea pig st... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00358-Z | Sus scrofa | 2 |
| - | 10.1016/S0960-894X(01)80414-5 | 5-hydroxytryptamine receptor 4 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.1016/0960-894X(95)00358-Z | 5-hydroxytryptamine receptor 4 | 1 |
| - | 10.1016/0960-894X(95)00358-Z | ADMET | 1 |
| 12540230 | 10.1021/jm020099f | Rattus norvegicus | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine