Compound Detail
CHEMBL3287574
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Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1
Basic Information
| ChEMBL ID | CHEMBL3287574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMLGZNVPWRUVNM-IBGZPJMESA-N |
4
Targets
5
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
6.31
ALogP
6
HBA
1
HBD
85.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.44
Ki 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.44 | 7.94 | 3.6 | 2 |
| Pancreatic islets CHEMBL613588 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.35 | 5.35 | 4486.9 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.16 | 5.16 | 6848.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.6667 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 77.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 65.0 | % | Macaca fascicularis |
| T1/2 | 5.3 | hr | Rattus norvegicus |
| T1/2 | 5.6 | hr | Canis lupus familiaris |
| T1/2 | 14.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 3.6 | nM | 8.44 | Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphat... | 24900872 |
| Free fatty acid receptor 1 | EC50 | = | 36.0 | nM | 7.44 | Agonist activity at human GPR40 expressed in CHO cells by aequorin assay | 24900872 |
| Pancreatic islets | EC50 | = | 55.0 | nM | 7.26 | Induction of insulin secretion in human GPR40 knock-in mouse pancreatic islets | 24900872 |
| Sodium-dependent dopamine transporter | Ki | = | 4486.93 | nM | 5.35 | PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat... | - |
| Muscarinic acetylcholine receptor M5 | Ki | = | 6848.57 | nM | 5.16 | PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 8 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 8 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 8 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 8 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 8 |
| 24900872 | 10.1021/ml400501x | Cynomolgus monkey | 4 |
| 24900872 | 10.1021/ml400501x | Canis familiaris | 4 |
| 24900872 | 10.1021/ml400501x | Rattus norvegicus | 4 |
| 24900872 | 10.1021/ml400501x | Plasma | 2 |
| 24900872 | 10.1021/ml400501x | ADMET | 2 |
Data from ChEMBL 36 via Core Engine