Compound Detail
CHEMBL2013100
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Basic Information
| ChEMBL ID | CHEMBL2013100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYUWJSXKEVNZFH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
0.72
ALogP
9
HBA
3
HBD
136.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2922 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 5.53 | nM | 8.26 | Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene a... | 22414679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22414679 | 10.1016/j.bmc.2012.02.041 | Mus musculus | 3 |
| 22414679 | 10.1016/j.bmc.2012.02.041 | Cytochrome P450 1A1 | 2 |
Data from ChEMBL 36 via Core Engine