Compound Detail
CHEMBL42904
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Basic Information
| ChEMBL ID | CHEMBL42904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEWZPYPLFLUCCE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
1.39
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.61
Ki 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-N-acetyl-D-hexosaminidase-A/B CHEMBL3038485 | Ki | 5.68 | 5.68 | 2090.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-N-acetyl-D-hexosaminidase-A/B | Ki | = | 2090.0 | nM | 5.68 | Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbellifery... | 24900704 |
| MCF7 | IC50 | = | 2440.0 | nM | 5.61 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 30312931 |
| HCT-15 | IC50 | = | 2440.0 | nM | 5.61 | Cytotoxicity against human HCT-15 cells assessed as inhibition of cell growth in... | 30312931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80582-5 | DNA topoisomerase II | 1 |
| - | 10.1016/S0960-894X(01)80582-5 | Calf thymus DNA | 1 |
| 24900704 | 10.1021/ml300475m | Beta-N-acetyl-D-hexosaminidase-A/B | 1 |
| 30312931 | 10.1016/j.ejmech.2018.09.055 | MCF7 | 1 |
| 30312931 | 10.1016/j.ejmech.2018.09.055 | HCT-15 | 1 |
Data from ChEMBL 36 via Core Engine