Compound Detail
CHEMBL3133777
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Basic Information
| ChEMBL ID | CHEMBL3133777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPAUXWJLCLEWAG-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
342.2
MW (Da)
3.78
ALogP
2
HBA
3
HBD
56.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cryptococcus neoformans CHEMBL365 | IC50 | 4.83 | 4.83 | 14810.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 4.68 | 4.64 | 20900.0 | 2 |
| LLC-PK1 CHEMBL614577 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.1 | 4.1 | 79940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cryptococcus neoformans | IC50 | = | 14810.0 | nM | 4.83 | Antimicrobial activity against Cryptococcus neoformans by NCCLS method | - |
| Staphylococcus aureus | IC50 | = | 20900.0 | nM | 4.68 | Antimicrobial activity against methicillin-resistant Staphylococcus aureus by NC... | - |
| Staphylococcus aureus | IC50 | = | 25200.0 | nM | 4.6 | Antimicrobial activity against Staphylococcus aureus by NCCLS method | - |
| LLC-PK1 | IC50 | = | 53000.0 | nM | 4.28 | Cytotoxicity against a pig LLC-PK1 cells after 48 hrs by Neutral Red assay | - |
| HepG2 | IC50 | = | 73000.0 | nM | 4.14 | Cytotoxicity against human HepG2 cells after 48 hrs by Neutral Red assay | - |
| Leishmania donovani | IC50 | = | 79940.0 | nM | 4.1 | Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00097D | Staphylococcus aureus | 6 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | Mycobacterium tuberculosis | 4 |
| - | 10.1039/C3MD00097D | Cryptococcus neoformans | 3 |
| - | 10.1039/C3MD00097D | Plasmodium falciparum | 2 |
| - | 10.1039/C3MD00097D | Aspergillus fumigatus | 1 |
| - | 10.1039/C3MD00097D | Candida albicans | 1 |
| - | 10.1039/C3MD00097D | Leishmania donovani | 1 |
| - | 10.1039/C3MD00097D | LLC-PK1 | 1 |
| - | 10.1039/C3MD00097D | Vero | 1 |
| - | 10.1039/C3MD00097D | HepG2 | 1 |
| 26048785 | 10.1016/j.bmcl.2015.05.034 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 26048785 | 10.1016/j.bmcl.2015.05.034 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine