Compound Detail
CHEMBL145495
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Basic Information
| ChEMBL ID | CHEMBL145495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKNQSJQWRINEFS-IZZDOVSWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
226.2
MW (Da)
3.72
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 15000.0 | nM | 4.82 | Tested in vitro for anti-leishmanial activity against Leishmania donovani | 9822551 |
| ADMET | IC50 | = | 23000.0 | nM | 4.64 | Inhibitory activity against phytohemagglutininin A-induced proliferation of huma... | 9822551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822551 | 10.1021/jm980410m | Leishmania donovani | 1 |
| 9822551 | 10.1021/jm980410m | ADMET | 1 |
| 19883086 | 10.1021/jm901278z | Unchecked | 1 |
| 21112783 | 10.1016/j.bmcl.2010.10.063 | Unchecked | 1 |
| 21112783 | 10.1016/j.bmcl.2010.10.063 | ADMET | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Achaea janata | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Aspergillus niger | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Penicillium | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Candida albicans | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Enterococcus faecalis | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Proteus vulgaris | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Klebsiella | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Pseudomonas | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Staphylococcus aureus | 1 |
| - | 10.1016/j.arabjc.2010.10.034 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine