Compound Detail
CHEMBL3739579
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Basic Information
| ChEMBL ID | CHEMBL3739579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPTBYXXDOZTGMQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
4.58
ALogP
7
HBA
0
HBD
78.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 12.96 | nM | 7.89 | Inhibition of human microsomal CYP2A6 | 26542964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Staphylococcus aureus | 3 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Escherichia coli | 2 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Klebsiella pneumoniae | 2 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Proteus vulgaris | 2 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Bacillus spizizenii | 2 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Bacillus cereus | 2 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | NON-PROTEIN TARGET | 1 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | MCF7 | 1 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | HeLa | 1 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Cytochrome P450 2A6 | 1 |
Data from ChEMBL 36 via Core Engine