Compound Detail
CHEMBL3230195
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Basic Information
| ChEMBL ID | CHEMBL3230195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJHHUCWIZYTCMY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
5.77
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.33 | 7.33 | 46.4 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.32 | 7.32 | 48.4 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 46.4 | nM | 7.33 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1B1 | IC50 | = | 48.4 | nM | 7.32 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| ADMET | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of benzo(alpha)pyrene monooxygenase in 3-methylcholanthrene-treated S... | 513072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 513072 | 10.1021/jm00196a018 | ADMET | 3 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Unchecked | 2 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1B1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine