Compound Detail
CHEMBL2336238
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Basic Information
| ChEMBL ID | CHEMBL2336238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCPRKHMINMQDBA-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
3.30
ALogP
6
HBA
0
HBD
84.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 8.26 | 7.624 | 5.5 | 5 |
| Unchecked CHEMBL612545 | EC50 | 6.71 | 6.71 | 196.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 98.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 98.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 79.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 22000.0 | mL.min-1.g-1 | Canis lupus familiaris |
| Cmax | 510.0 | nM | Canis lupus familiaris |
| F | 17.0 | % | Canis lupus familiaris |
| Fu | 0.27 | - | Canis lupus familiaris |
| T1/2 | 4.7 | hr | Canis lupus familiaris |
| Tmax | 0.25 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 5.5 | nM | 8.26 | Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 rece... | 23337601 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 5.5 | nM | 8.26 | Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-ind... | - |
| G-protein coupled bile acid receptor 1 | EC50 | = | 5.5 | nM | 8.26 | Agonist activity at human TGR5 | 38691888 |
| Unchecked | EC50 | = | 196.0 | nM | 6.71 | Agonist activity at dog TGR5 receptor expressed in CHO cells assessed as cAMP ac... | - |
| G-protein coupled bile acid receptor 1 | EC50 | = | 212.0 | nM | 6.67 | Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cA... | 23337601 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 212.0 | nM | 6.67 | Agonist activity at human recombinant TGR5 receptor expressed in CHO cells asses... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20174G | Canis familiaris | 6 |
| - | 10.1039/C2MD20174G | G-protein coupled bile acid receptor 1 | 3 |
| 23337601 | 10.1016/j.bmcl.2012.12.076 | G-protein coupled bile acid receptor 1 | 2 |
| - | 10.1039/C2MD20174G | Liver microsome | 2 |
| 23337601 | 10.1016/j.bmcl.2012.12.076 | Liver microsomes | 1 |
| 23337601 | 10.1016/j.bmcl.2012.12.076 | No relevant target | 1 |
| - | 10.1039/C2MD20174G | Unchecked | 1 |
| - | 10.1039/C2MD20174G | Plasma | 1 |
| 38691888 | 10.1016/j.ejmech.2024.116462 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine