Compound Detail
CHEMBL4072698
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Basic Information
| ChEMBL ID | CHEMBL4072698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSDWNTNXGNKAAP-ZRDIBKRKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
5.13
ALogP
4
HBA
0
HBD
73.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| C6 CHEMBL614657 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
| U-87 MG CHEMBL614247 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Leishmania infantum CHEMBL612848 | EC50 | 4.96 | 4.96 | 10900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | EC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human U251MG cells assessed as cell growth in... | 31978780 |
| C6 | EC50 | = | 5100.0 | nM | 5.29 | Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... | 31978780 |
| U-87 MG | EC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against human U87MG cells assessed as cell growth inh... | 31978780 |
| Leishmania infantum | EC50 | = | 10900.0 | nM | 4.96 | Anti-leishmanial activity against Leishmania infantum MHOM/BR/1972/BH046 amastig... | 28434763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28582669 | 10.1016/j.ejmech.2017.05.026 | Mycobacterium tuberculosis | 4 |
| 31978780 | 10.1016/j.ejmech.2019.111981 | Unchecked | 3 |
| 28434763 | 10.1016/j.bmcl.2017.04.010 | Unchecked | 2 |
| 28434763 | 10.1016/j.bmcl.2017.04.010 | Leishmania infantum | 1 |
| 28434763 | 10.1016/j.bmcl.2017.04.010 | THP-1 | 1 |
| 28434763 | 10.1016/j.bmcl.2017.04.010 | Vero | 1 |
| 28582669 | 10.1016/j.ejmech.2017.05.026 | Candida albicans | 1 |
| 28582669 | 10.1016/j.ejmech.2017.05.026 | Escherichia coli | 1 |
| 28582669 | 10.1016/j.ejmech.2017.05.026 | Staphylococcus aureus | 1 |
| 28582669 | 10.1016/j.ejmech.2017.05.026 | Mycolicibacterium smegmatis | 1 |
| 28582669 | 10.1016/j.ejmech.2017.05.026 | Unchecked | 1 |
| 31978780 | 10.1016/j.ejmech.2019.111981 | Astrocyte | 1 |
| 31978780 | 10.1016/j.ejmech.2019.111981 | U-87 MG | 1 |
| 31978780 | 10.1016/j.ejmech.2019.111981 | U-251 | 1 |
| 31978780 | 10.1016/j.ejmech.2019.111981 | C6 | 1 |
Data from ChEMBL 36 via Core Engine