Compound Detail
CHEMBL3132929
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Basic Information
| ChEMBL ID | CHEMBL3132929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBMOJZPXLYHFBT-SOFGYWHQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.90
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.38 | 5.38 | 4170.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.29 | 5.29 | 5180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 4170.0 | nM | 5.38 | Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deet... | - |
| Cytochrome P450 1A1 | IC50 | = | 5180.0 | nM | 5.29 | Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deet... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00317E | Unchecked | 2 |
| - | 10.1039/C3MD00317E | Cytochrome P450 1B1 | 1 |
| - | 10.1039/C3MD00317E | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C3MD00317E | Cytochrome P450 1A1 | 1 |
Data from ChEMBL 36 via Core Engine