Compound Detail
CHEMBL4159022
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COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)ccn1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4159022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLRVWFVOEVFOFX-CBMZZMQDSA-M |
| Parent Compound | CHEMBL4302640 |
| Active Moiety | CHEMBL4302640 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.43
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.72 | 7.3725 | 1.9 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 1.9 | nM | 8.72 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 4.4 | nM | 8.36 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 462.0 | nM | 6.33 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 838.0 | nM | 6.08 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Free fatty acid receptor 1 | 8 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine