Compound Detail
CHEMBL3338621
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Basic Information
| ChEMBL ID | CHEMBL3338621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNXWPUCNFMVBBK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1190125 |
| Active Moiety | CHEMBL1190125 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
248.4
MW (Da)
4.90
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 39000.0 | nM | 4.41 | Cytotoxicity against CHOK1 cells after 24 hrs by MTT assay | 25442318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Staphylococcus aureus | 6 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Klebsiella pneumoniae | 6 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Staphylococcus epidermidis | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Enterococcus sp. | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Escherichia coli | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Pseudomonas aeruginosa | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Candida albicans | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Candida tropicalis | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Pichia kudriavzevii | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Nakaseomyces glabratus | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Trichosporon asahii | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Aspergillus fumigatus | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Lichtheimia corymbifera | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | Trichophyton mentagrophytes | 3 |
| 25442318 | 10.1016/j.bmcl.2014.09.060 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine