Compound Detail
CHEMBL252490
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CC(C)NC(=O)Nc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL252490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZTCADKBKGLOPY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
5.01
ALogP
5
HBA
2
HBD
115.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Blood CHEMBL613416 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 0.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.5 | nM | 8.82 | Inhibition of PDE4 expressed in SF9 cells | 18207397 |
| Blood | IC50 | = | 80.0 | nM | 7.1 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 18207397 |
| Cytochrome P450 2C9 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of CYP2C9 | 18207397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18207397 | 10.1016/j.bmcl.2008.01.004 | Rattus norvegicus | 2 |
| 18207397 | 10.1016/j.bmcl.2008.01.004 | Unchecked | 1 |
| 18207397 | 10.1016/j.bmcl.2008.01.004 | Blood | 1 |
| 18207397 | 10.1016/j.bmcl.2008.01.004 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine