Compound Detail
CHEMBL2348779
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C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO
Basic Information
| ChEMBL ID | CHEMBL2348779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGWCZYPVHAHXQX-YYSFRLGLSA-N |
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
340.5
MW (Da)
3.64
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.25 | 7.25 | 56.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 22023.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3447.0 | ng.hr.mL-1 | Mus musculus |
| CL | 48.2 | mL.min-1.kg-1 | Mus musculus |
| F | 128.0 | % | Mus musculus |
| MRT | 0.289 | hr | Mus musculus |
| T1/2 | 0.659 | hr | Mus musculus |
| T1/2 | 0.667 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 0.0833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 56.4 | nM | 7.25 | Inhibition of TNFalpha-induced NFkappaB activation in mouse C2C12 cells incubate... | 23498916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23498916 | 10.1016/j.bmc.2013.02.009 | Mus musculus | 14 |
| 23498916 | 10.1016/j.bmc.2013.02.009 | Liver microsomes | 2 |
| 23498916 | 10.1016/j.bmc.2013.02.009 | Liver | 2 |
| 23498916 | 10.1016/j.bmc.2013.02.009 | Glucocorticoid receptor | 2 |
| 23498916 | 10.1016/j.bmc.2013.02.009 | ADMET | 1 |
| 23498916 | 10.1016/j.bmc.2013.02.009 | C2C12 | 1 |
| 23498916 | 10.1016/j.bmc.2013.02.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine