Compound Detail
CHEMBL3740860
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Basic Information
| ChEMBL ID | CHEMBL3740860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEBVRWZKJXXHFF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
463.9
MW (Da)
5.24
ALogP
8
HBA
0
HBD
87.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.42
Ki 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.42 | 4.42 | 38180.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.38 | 4.38 | 41890.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.14 | 4.14 | 71680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 3.27 | nM | 8.48 | Inhibition of human microsomal CYP2A6 | 26542964 |
| NON-PROTEIN TARGET | IC50 | = | 38180.0 | nM | 4.42 | Anticancer activity against human DU145 cells assessed as cell viability after 4... | 26542964 |
| HeLa | IC50 | = | 41890.0 | nM | 4.38 | Anticancer activity against human HeLa cells assessed as cell viability after 48... | 26542964 |
| MCF7 | IC50 | = | 71680.0 | nM | 4.14 | Anticancer activity against human MCF7 cells assessed as cell viability after 48... | 26542964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Escherichia coli | 3 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Klebsiella pneumoniae | 3 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Proteus vulgaris | 3 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Staphylococcus aureus | 3 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Bacillus spizizenii | 3 |
| 26542964 | 10.1016/j.bmcl.2015.10.042 | Bacillus cereus | 3 |
| 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