Compound Detail
CHEMBL4744272
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Basic Information
| ChEMBL ID | CHEMBL4744272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKSZDQNCXVAZMK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
282.2
MW (Da)
2.29
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 9248.1 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 | IC50 | = | 52000.0 | nM | 4.28 | Inhibition of CYP2C9 (unknown origin) | 33684442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33684442 | 10.1016/j.bmcl.2021.127900 | ADMET | 4 |
| 33684442 | 10.1016/j.bmcl.2021.127900 | Solute carrier family 22 member 12 | 1 |
| 33684442 | 10.1016/j.bmcl.2021.127900 | Unchecked | 1 |
| 33684442 | 10.1016/j.bmcl.2021.127900 | Cytochrome P450 2C9 | 1 |
| 33684442 | 10.1016/j.bmcl.2021.127900 | Sapajus apella | 1 |
Data from ChEMBL 36 via Core Engine