Compound Detail
CHEMBL1650632
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Basic Information
| ChEMBL ID | CHEMBL1650632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVVGSPCXHRFDDR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
3.67
ALogP
3
HBA
1
HBD
33.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL4082 | IC50 | 5.37 | 5.37 | 4230.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.57 | 4.57 | 26800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 4230.0 | nM | 5.37 | Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formatio... | 21684753 |
| MCF7 | IC50 | = | 26800.0 | nM | 4.57 | Cytotoxicity against human MCF7 cells assessed as cell death after 24 hrs by MTT... | 26590102 |
| HeLa | IC50 | = | 30600.0 | nM | 4.51 | Cytotoxicity against human HeLa cells assessed as cell death after 24 hrs by MTT... | 26590102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568753 | 10.1039/C8MD00436F | Unchecked | 3 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | Beta-glucuronidase | 2 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | Unchecked | 2 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | 3T3-L1 | 1 |
| 32739649 | 10.1016/j.ejmech.2020.112556 | HeLa | 1 |
| 30568753 | 10.1039/C8MD00436F | U-87 MG | 1 |
| 26590102 | 10.1016/j.bmcl.2015.10.087 | Salmonella | 1 |
| 26590102 | 10.1016/j.bmcl.2015.10.087 | Bacillus subtilis | 1 |
| 26590102 | 10.1016/j.bmcl.2015.10.087 | Escherichia coli | 1 |
| 26590102 | 10.1016/j.bmcl.2015.10.087 | Staphylococcus aureus | 1 |
| 26590102 | 10.1016/j.bmcl.2015.10.087 | HeLa | 1 |
| 26590102 | 10.1016/j.bmcl.2015.10.087 | MCF7 | 1 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | CC-1 | 1 |
| 21189019 | 10.1021/jm101266s | Neutrophil collagenase | 1 |
| 21397499 | 10.1016/j.bmcl.2011.02.064 | Tyrosinase | 1 |
| 21189019 | 10.1021/jm101266s | Lethal factor | 1 |
| 21189019 | 10.1021/jm101266s | Matrix metalloproteinase-9 | 1 |
| 21189019 | 10.1021/jm101266s | Tyrosinase | 1 |
| 21189019 | 10.1021/jm101266s | 72 kDa type IV collagenase | 1 |
| 21189019 | 10.1021/jm101266s | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine