Compound Detail
CHEMBL3526697
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Basic Information
| ChEMBL ID | CHEMBL3526697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQPSEEYGBUAQFF-SANMLTNESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
2.88
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C9 CHEMBL3397 | Ki | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 | Ki | = | 64000.0 | nM | 4.19 | Binding affinity towards cytochrome P450 2C9 | 14761192 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22355035 | 10.1124/dmd.111.041616 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 38 |
| 22355035 | 10.1124/dmd.111.041616 | ADMET | 18 |
| 14761192 | 10.1021/jm030972s | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine