Compound Detail
CHEMBL46909
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 | CHEMBL46909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDBCWSHYEQUBLW-AATRIKPKSA-N |
8
Targets
30
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
3.89
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 29 meas. best 8.7
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.7 | 7.9544 | 2.0 | 9 |
| Cytochrome P450 1B1 CHEMBL4878 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 8.22 | 6.6857 | 6.0 | 7 |
| Unchecked CHEMBL612545 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.81 | 5.81 | 1536.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.62 | 5.5286 | 2394.6 | 7 |
| Cytochrome P450 CHEMBL4523986 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.25 | 5.175 | 5600.0 | 2 |
| KB CHEMBL398 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 81.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 94.7 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 535.5 | mL.min-1.g-1 | Mus musculus |
| CL | 73.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 170.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2120.5 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.285 | hr | Homo sapiens |
| T1/2 | 0.2433 | hr | Rattus norvegicus |
| T1/2 | 0.04333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine