Compound Detail
CHEMBL246161
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL246161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COCZJEZLXFFSJJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
376.9
MW (Da)
3.06
ALogP
7
HBA
3
HBD
105.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.1 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | IC50 | = | 90.0 | nM | 7.05 | Inhibition of PKCtheta by FP assay | 17055721 |
| T-cell | IC50 | = | 720.0 | nM | 6.14 | Inhibition of IL2 production in anti-CD3/anti-CD8 mAbs-stimulated human CD4+ T c... | 17055721 |
| Cytochrome P450 2C9 | IC50 | = | 17600.0 | nM | 4.75 | Inhibition of CYP2C9 | 17055721 |
| Cytochrome P450 3A4 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of CYP3A4 in presence of BFC substrate | 17055721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17055721 | 10.1016/j.bmcl.2006.09.056 | Cytochrome P450 3A4 | 2 |
| 17055721 | 10.1016/j.bmcl.2006.09.056 | Caco-2 | 2 |
| 17055721 | 10.1016/j.bmcl.2006.09.056 | Protein kinase C theta type | 1 |
| 17055721 | 10.1016/j.bmcl.2006.09.056 | T-cell | 1 |
| 17055721 | 10.1016/j.bmcl.2006.09.056 | Cytochrome P450 2C9 | 1 |
| 17055721 | 10.1016/j.bmcl.2006.09.056 | Cytochrome P450 2D6 | 1 |
| 17055721 | 10.1016/j.bmcl.2006.09.056 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine