Compound Detail
CHEMBL2336222
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Basic Information
| ChEMBL ID | CHEMBL2336222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWLPWXWFLGAKIV-QGZVFWFLSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
5.59
ALogP
5
HBA
0
HBD
60.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 8.17 | 7.485 | 6.8 | 2 |
| Homo sapiens CHEMBL372 | EC50 | 6.42 | 6.42 | 379.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 320.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 6.8 | nM | 8.17 | Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 rece... | 23337601 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 159.0 | nM | 6.8 | Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cA... | 23337601 |
| Homo sapiens | EC50 | = | 379.0 | nM | 6.42 | Ex vivo activation of TGR5 in human PBMC assessed as elevation of cAMP level by ... | 23337601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23337601 | 10.1016/j.bmcl.2012.12.076 | G-protein coupled bile acid receptor 1 | 2 |
| 23337601 | 10.1016/j.bmcl.2012.12.076 | Liver microsomes | 1 |
| 23337601 | 10.1016/j.bmcl.2012.12.076 | Homo sapiens | 1 |
| 23337601 | 10.1016/j.bmcl.2012.12.076 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine