Compound Detail
CHEMBL3746340
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Basic Information
| ChEMBL ID | CHEMBL3746340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXDRQBCEOSFGLV-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
459.7
MW (Da)
5.42
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacillus subtilis CHEMBL359 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Micrococcus luteus CHEMBL614421 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.6 | 4.555 | 25200.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.53 | 4.53 | 29600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.5 | 4.5 | 31400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacillus subtilis | IC50 | = | 4400.0 | nM | 5.36 | Antibiofilm activity against Bacillus subtilis MTCC 121 after 24 hrs by well dif... | 26586599 |
| Micrococcus luteus | IC50 | = | 8200.0 | nM | 5.09 | Antibiofilm activity against Micrococcus luteus MTCC 2470 after 24 hrs by crysta... | 26586599 |
| NON-PROTEIN TARGET | IC50 | = | 25200.0 | nM | 4.6 | Cytotoxicity against human SKOV3 cells by MTT assay | 26586599 |
| HepG2 | IC50 | = | 29600.0 | nM | 4.53 | Cytotoxicity against human HepG2 cells by MTT assay | 26586599 |
| NON-PROTEIN TARGET | IC50 | = | 30800.0 | nM | 4.51 | Cytotoxicity against human DU145 cells by MTT assay | 26586599 |
| MDA-MB-231 | IC50 | = | 31400.0 | nM | 4.5 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 26586599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26586599 | 10.1016/j.bmcl.2015.10.086 | Bacillus subtilis | 3 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | Micrococcus luteus | 3 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | Staphylococcus aureus | 2 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | NON-PROTEIN TARGET | 2 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | Candida albicans | 1 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | Raoultella planticola | 1 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | Pseudomonas aeruginosa | 1 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | Escherichia coli | 1 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | HepG2 | 1 |
| 26586599 | 10.1016/j.bmcl.2015.10.086 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine