Compound Detail
CHEMBL3883819
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COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)nc2)c1
Basic Information
| ChEMBL ID | CHEMBL3883819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKFHWFKTJZPFPV-WBNPGJJWSA-N |
1
Targets
4
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
6.18
ALogP
4
HBA
1
HBD
68.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.77 | 7.4375 | 1.7 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| F | 48.0 | % | Rattus norvegicus |
| T1/2 | 6.2 | hr | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 1.7 | nM | 8.77 | Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed... | 28197316 |
| Free fatty acid receptor 1 | EC50 | = | 3.1 | nM | 8.51 | Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed... | 28197316 |
| Free fatty acid receptor 1 | EC50 | = | 247.0 | nM | 6.61 | Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed... | 28197316 |
| Free fatty acid receptor 1 | EC50 | = | 1380.0 | nM | 5.86 | Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed... | 28197316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28197316 | 10.1021/acsmedchemlett.6b00443 | ADMET | 13 |
| 28197316 | 10.1021/acsmedchemlett.6b00443 | Free fatty acid receptor 1 | 10 |
| 28197316 | 10.1021/acsmedchemlett.6b00443 | NON-PROTEIN TARGET | 4 |
| 28197316 | 10.1021/acsmedchemlett.6b00443 | No relevant target | 2 |
| 28197316 | 10.1021/acsmedchemlett.6b00443 | Free fatty acid receptor 3 | 2 |
| 28197316 | 10.1021/acsmedchemlett.6b00443 | Free fatty acid receptor 2 | 2 |
| 28197316 | 10.1021/acsmedchemlett.6b00443 | Free fatty acid receptor 4 | 2 |
| 28197316 | 10.1021/acsmedchemlett.6b00443 | Mus musculus | 2 |
| 28197316 | 10.1021/acsmedchemlett.6b00443 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine