Compound Detail
CHEMBL156313
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Basic Information
| ChEMBL ID | CHEMBL156313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USYCQABRSUEURP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
168.2
MW (Da)
2.72
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2B1 CHEMBL3335 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2922 | IC50 | 4.08 | 4.08 | 84000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2B1 | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats | 7097715 |
| Cytochrome P450 1A1 | IC50 | = | 84000.0 | nM | 4.08 | Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats | 7097715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7097715 | 10.1021/jm00348a003 | Cytochrome P450 1A1 | 3 |
| 7097715 | 10.1021/jm00348a003 | Cytochrome P450 2B1 | 2 |
Data from ChEMBL 36 via Core Engine