Compound Detail
CHEMBL5597460
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O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5597460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGLQPMIYELXADW-NDEPHWFRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
516.0
MW (Da)
5.78
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Probable G-protein coupled receptor 34 CHEMBL3562165 | IC50 | 7.23 | 6.7 | 59.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Probable G-protein coupled receptor 34 | IC50 | = | 59.0 | nM | 7.23 | Antagonist activity at GPR34 (unknown origin) by Tango assay | 37949379 |
| Probable G-protein coupled receptor 34 | IC50 | = | 680.0 | nM | 6.17 | Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay | 37949379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37949379 | 10.1016/j.bmcl.2023.129548 | Probable G-protein coupled receptor 34 | 3 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | ADMET | 3 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | Lysophosphatidic acid receptor 3 | 2 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | Lysophosphatidic acid receptor 4 | 2 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | P2Y purinoceptor 12 | 2 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | Cannabinoid receptor 2 | 2 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | C-X-C chemokine receptor type 5 | 2 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | Adenosine receptor A3 | 2 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | HEK293 | 1 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | LX-2 | 1 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | BEAS-2B | 1 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | HUVEC | 1 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | Unchecked | 1 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | COS-7 | 1 |
| 37949379 | 10.1016/j.bmcl.2023.129548 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine