Compound Detail
CHEMBL208528
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Basic Information
| ChEMBL ID | CHEMBL208528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBIBEWTURATALQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
6.25
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2J2 CHEMBL3491 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Cytochrome P450 2J2 CHEMBL3491 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2J2 | Ki | = | 160.0 | nM | 6.8 | Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 ins... | 16495056 |
| Cytochrome P450 2J2 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 ins... | 16495056 |
| Cytochrome P450 3A4 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of human recombinant CYP3A4 | 16495056 |
| Cytochrome P450 2C9 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of human recombinant CYP2C9 | 16495056 |
| Cytochrome P450 2B6 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human recombinant CYP2B6 | 16495056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16495056 | 10.1016/j.bmcl.2006.02.004 | Cytochrome P450 2J2 | 2 |
| 16495056 | 10.1016/j.bmcl.2006.02.004 | Cytochrome P450 2B6 | 1 |
| 16495056 | 10.1016/j.bmcl.2006.02.004 | Cytochrome P450 2C8 | 1 |
| 16495056 | 10.1016/j.bmcl.2006.02.004 | Cytochrome P450 2C9 | 1 |
| 16495056 | 10.1016/j.bmcl.2006.02.004 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine