Compound Detail
CHEMBL495994
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CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL495994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDYLEAUSYRMSGP-FIXSFTCYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
2.26
ALogP
5
HBA
4
HBD
138.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.62
Kd 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL5306 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Motilin receptor CHEMBL5306 | Kd | 7.2 | 7.2 | 63.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | IC50 | = | 24.0 | nM | 7.62 | Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate | 19481451 |
| Motilin receptor | Kd | = | 63.1 | nM | 7.2 | Antagonist activity at MTL receptor in rabbit duodenum homogenate | 19481451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19481451 | 10.1016/j.bmcl.2009.05.059 | Motilin receptor | 2 |
| 19481451 | 10.1016/j.bmcl.2009.05.059 | ADMET | 1 |
| 19481451 | 10.1016/j.bmcl.2009.05.059 | Caco-2 | 1 |
| 19481451 | 10.1016/j.bmcl.2009.05.059 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine