Compound Detail
CHEMBL120057
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Basic Information
| ChEMBL ID | CHEMBL120057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMPWYLDBCZNFAK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
164.2
MW (Da)
2.46
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Camphor 5-monooxygenase CHEMBL5594 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Camphor 5-monooxygenase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of wild type cytochrome P450cam expressed in Escherichia coli | 15214784 |
| Cytochrome P450 2B6 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition Assay: To gain insight into the selectivity of the synthetic compound... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214784 | 10.1021/jm030608t | Camphor 5-monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine