Compound Detail
CHEMBL2430239
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Basic Information
| ChEMBL ID | CHEMBL2430239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKBSAYPEOWUCTB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
496.2
MW (Da)
7.06
ALogP
1
HBA
3
HBD
51.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL4082 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 1860.0 | nM | 5.73 | Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuro... | 24602903 |
| MCF7 | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... | - |
| HeLa | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... | - |
| A549 | IC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-013-0764-4 | Staphylococcus aureus | 4 |
| - | 10.1007/s00044-013-0764-4 | Enterococcus faecalis | 2 |
| - | 10.1007/s00044-013-0764-4 | Pseudomonas aeruginosa | 1 |
| - | 10.1007/s00044-013-0764-4 | Escherichia coli | 1 |
| 24602903 | 10.1016/j.bmcl.2014.02.015 | Beta-glucuronidase | 1 |
| - | 10.1039/C2MD20098H | MCF7 | 1 |
| - | 10.1039/C2MD20098H | HeLa | 1 |
| - | 10.1039/C2MD20098H | A549 | 1 |
| 32220687 | 10.1016/j.ejmech.2020.112245 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine