Compound Detail
CHEMBL2170287
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Basic Information
| ChEMBL ID | CHEMBL2170287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBYPNPZCECMVOP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
3.79
ALogP
6
HBA
1
HBD
64.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 235.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 20.64 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 212.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 28.6 | % | Rattus norvegicus |
| T1/2 | 0.66 | hr | Rattus norvegicus |
| T1/2 | 0.66 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 6.0 | nM | 8.22 | Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... | 22905713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22905713 | 10.1021/jm3008008 | Rattus norvegicus | 7 |
| 22905713 | 10.1021/jm3008008 | ADMET | 1 |
| 22905713 | 10.1021/jm3008008 | Liver | 1 |
| 22905713 | 10.1021/jm3008008 | Liver microsomes | 1 |
| 22905713 | 10.1021/jm3008008 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine