Compound Detail
CHEMBL5430467
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COc1cc2nccc(Oc3ccc(NC(=O)c4cn(-c5ccccc5)c5ccccc5c4=O)cc3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5430467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTRUKZIXIXWNJP-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
6.60
ALogP
7
HBA
1
HBD
91.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.88
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6316.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 22922.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 2505.61 | nM | Rattus norvegicus |
| Cmax | 3090.62 | nM | Rattus norvegicus |
| F | 36.3 | % | Rattus norvegicus |
| T1/2 | 8.9 | hr | Rattus norvegicus |
| T1/2 | 11.8 | hr | Rattus norvegicus |
| Tmax | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774.A1 | IC50 | = | 1332.0 | nM | 5.88 | Antiinflammatory activity in LPS-induced mouse J774.A1 cells assessed as inhibit... | 36708679 |
| THP-1 | IC50 | = | 1328.0 | nM | 5.88 | Antiinflammatory activity in LPS-induced human THP-1 cells assessed as inhibitio... | 36708679 |
| THP-1 | IC50 | = | 1667.0 | nM | 5.78 | Antiinflammatory activity in LPS-induced human THP-1 cells assessed as inhibitio... | 36708679 |
| J774.A1 | IC50 | = | 2403.0 | nM | 5.62 | Antiinflammatory activity in LPS-induced mouse J774.A1 cells assessed as inhibit... | 36708679 |
| LX-2 | IC50 | = | 2625.0 | nM | 5.58 | Antiinflammatory activity in LPS-induced human LX2 cells assessed as inhibition ... | 36708679 |
| LX-2 | IC50 | = | 2908.0 | nM | 5.54 | Antiinflammatory activity in LPS-induced human LX2 cells assessed as inhibition ... | 36708679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36708679 | 10.1016/j.ejmech.2023.115144 | Mus musculus | 20 |
| 36708679 | 10.1016/j.ejmech.2023.115144 | J774.A1 | 10 |
| 36708679 | 10.1016/j.ejmech.2023.115144 | ADMET | 8 |
| 36708679 | 10.1016/j.ejmech.2023.115144 | THP-1 | 5 |
| 36708679 | 10.1016/j.ejmech.2023.115144 | Unchecked | 3 |
| 36708679 | 10.1016/j.ejmech.2023.115144 | LX-2 | 2 |
| 36708679 | 10.1016/j.ejmech.2023.115144 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine