Compound Detail
CHEMBL2017280
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Basic Information
| ChEMBL ID | CHEMBL2017280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBGVCJHAJVIUSF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.98
ALogP
7
HBA
2
HBD
123.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of CYP3A4 | 22386529 |
| Cytochrome P450 2C9 | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of CYP2C9 | 22386529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22386529 | 10.1016/j.bmcl.2012.01.125 | PBMC | 2 |
| 22386529 | 10.1016/j.bmcl.2012.01.125 | HepG2 | 1 |
| 22386529 | 10.1016/j.bmcl.2012.01.125 | Cytochrome P450 2C9 | 1 |
| 22386529 | 10.1016/j.bmcl.2012.01.125 | Cytochrome P450 3A4 | 1 |
| 22386529 | 10.1016/j.bmcl.2012.01.125 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine