Compound Detail
CHEMBL1373985
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Basic Information
| ChEMBL ID | CHEMBL1373985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWMPUSKUSXTPAT-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
5.54
ALogP
2
HBA
3
HBD
61.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.13
EC50 2 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 5.13 | 5.02 | 7470.0 | 2 |
| Cryptococcus neoformans CHEMBL365 | IC50 | 4.77 | 4.77 | 16880.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.51 | 4.51 | 30996.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.38 | 4.225 | 42170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 7470.0 | nM | 5.13 | Antibacterial activity against Staphylococcus aureus ATCC 29213 by CLSI method | 23517732 |
| Staphylococcus aureus | IC50 | = | 12300.0 | nM | 4.91 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 23517732 |
| Cryptococcus neoformans | IC50 | = | 16880.0 | nM | 4.77 | Antifungal activity against Cryptococcus neoformans ATCC 90113 by CLSI method | 23517732 |
| Unchecked | EC50 | = | 30996.0 | nM | 4.51 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Leishmania donovani | IC50 | = | 42170.0 | nM | 4.38 | Antileishmanial activity against axenic amastigote of Leishmania donovani after ... | 23517732 |
| Leishmania donovani | IC50 | = | 84970.0 | nM | 4.07 | Antileishmanial activity against promastigote of Leishmania donovani after 72 hr... | 23517732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23517732 | 10.1016/j.ejmech.2013.02.024 | Staphylococcus aureus | 6 |
| 23517732 | 10.1016/j.ejmech.2013.02.024 | Leishmania donovani | 4 |
| 23517732 | 10.1016/j.ejmech.2013.02.024 | Mycobacterium intracellulare | 3 |
| 23517732 | 10.1016/j.ejmech.2013.02.024 | Cryptococcus neoformans | 3 |
| 23517732 | 10.1016/j.ejmech.2013.02.024 | Vero | 1 |
| 23517732 | 10.1016/j.ejmech.2013.02.024 | Aspergillus fumigatus | 1 |
| 23517732 | 10.1016/j.ejmech.2013.02.024 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine