Compound Detail
CHEMBL2170293
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Basic Information
| ChEMBL ID | CHEMBL2170293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXYRMVUWXFWUKP-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
3.00
ALogP
7
HBA
2
HBD
85.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 457.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.53 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 81.0 | % | Rattus norvegicus |
| T1/2 | 9.01 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 1.8 | nM | 8.74 | 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 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine