Compound Detail
CHEMBL3808412
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Basic Information
| ChEMBL ID | CHEMBL3808412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLIXECJKMYVPFX-CYBMUJFWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.93
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... | 27210431 |
| HeLa | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 27210431 |
| ADMET | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against fall armyworm Sf9 cells assessed as reduction in cell viabi... | 27210431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27210431 | 10.1016/j.bmcl.2016.05.020 | NON-PROTEIN TARGET | 3 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | Lolium multiflorum | 2 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | Culex pipiens | 1 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | Alternaria alternata | 1 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | Fusarium solani | 1 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | Colletotrichum lagenaria | 1 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | Bacillus subtilis | 1 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | Staphylococcus aureus | 1 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | Salmonella enterica | 1 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | HeLa | 1 |
| 27210431 | 10.1016/j.bmcl.2016.05.020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine