Compound Detail
CHEMBL5201797
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Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(CO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL5201797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCVUPJBVKKACQB-KJOQGJGQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.88
ALogP
5
HBA
2
HBD
65.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.89 | 8.515 | 1.3 | 2 |
| Motilin receptor CHEMBL2203 | EC50 | 8.28 | 8.28 | 5.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1.3 | nM | 8.89 | Agonist activity at rabbit GPR38 expressed in COS-7 cells | 35051575 |
| Motilin receptor | EC50 | = | 5.3 | nM | 8.28 | Agonist activity at human GPR38 expressed in COS-7 cells | 35051575 |
| Unchecked | EC50 | = | 7.3 | nM | 8.14 | Ex vivo agonist activity at GPR38 in rabbit duodenum muscle tissue assessed as i... | 35051575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35051575 | 10.1016/j.bmcl.2022.128554 | ADMET | 4 |
| 35051575 | 10.1016/j.bmcl.2022.128554 | Unchecked | 3 |
| 35051575 | 10.1016/j.bmcl.2022.128554 | Cytochrome P450 3A4 | 2 |
| 35051575 | 10.1016/j.bmcl.2022.128554 | Motilin receptor | 1 |
| 35051575 | 10.1016/j.bmcl.2022.128554 | No relevant target | 1 |
| 35051575 | 10.1016/j.bmcl.2022.128554 | Cytochrome P450 1A2 | 1 |
| 35051575 | 10.1016/j.bmcl.2022.128554 | Cytochrome P450 2C9 | 1 |
| 35051575 | 10.1016/j.bmcl.2022.128554 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine