Compound Detail
CHEMBL2057618
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Basic Information
| ChEMBL ID | CHEMBL2057618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUTZNERBKDMLAP-QWWZWVQMSA-N |
2
Targets
2
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
164.2
MW (Da)
0.77
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.89
Ki 1 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.89 | 7.89 | 12.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.61 | 5.61 | 2433.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4.826 | ng.hr.mL-1 | Homo sapiens |
| AUC | 4.285 | ng.hr.mL-1 | Homo sapiens |
| AUC | 4.17 | ng.hr.mL-1 | Homo sapiens |
| AUC | 11.95 | ng.hr.mL-1 | Homo sapiens |
| AUC | 10.79 | ng.hr.mL-1 | Homo sapiens |
| AUC | 10.03 | ng.hr.mL-1 | Homo sapiens |
| AUC | 16.04 | ng.hr.mL-1 | Homo sapiens |
| AUC | 13.18 | ng.hr.mL-1 | Homo sapiens |
| AUC | 12.94 | ng.hr.mL-1 | Homo sapiens |
| AUC | 16.71 | ng.hr.mL-1 | Homo sapiens |
| AUC | 14.53 | ng.hr.mL-1 | Homo sapiens |
| AUC | 14.43 | ng.hr.mL-1 | Homo sapiens |
| AUC | 18.66 | ng.hr.mL-1 | Homo sapiens |
| AUC | 19.57 | ng.hr.mL-1 | Homo sapiens |
| AUC | 21.31 | ng.hr.mL-1 | Homo sapiens |
| AUC | 18.55 | ng.hr.mL-1 | Homo sapiens |
| AUC | 20.16 | ng.hr.mL-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.1 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 12.3 | nM | Homo sapiens |
| Cmax | 12.3 | nM | Homo sapiens |
| Cmax | 16.2 | nM | Homo sapiens |
| Cmax | 31.5 | nM | Homo sapiens |
| Cmax | 33.1 | nM | Homo sapiens |
| Cmax | 32.5 | nM | Homo sapiens |
| Cmax | 41.2 | nM | Homo sapiens |
| Cmax | 31.7 | nM | Homo sapiens |
| Cmax | 27.7 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 12.9 | nM | 7.89 | Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in... | 22435740 |
| Sodium-dependent serotonin transporter | Ki | = | 2433.32 | nM | 5.61 | PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentrat... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22435740 | 10.1021/jm2010964 | Homo sapiens | 108 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 17 |
| - | 10.6019/CHEMBL5058564 | U2OS | 11 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 11 |
| 22435740 | 10.1021/jm2010964 | Rattus norvegicus | 9 |
| 22435740 | 10.1021/jm2010964 | Mus musculus | 7 |
| 22435740 | 10.1021/jm2010964 | Canis familiaris | 6 |
| 22435740 | 10.1021/jm2010964 | Rhesus monkey | 6 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 4 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 4 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 4 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 4 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 4 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 4 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 4 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 4 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 4 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 4 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 4 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 4 |
Data from ChEMBL 36 via Core Engine