Compound Detail
CHEMBL2285982
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Basic Information
| ChEMBL ID | CHEMBL2285982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUMKBKBKYFGVRW-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.35
ALogP
3
HBA
3
HBD
65.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA/Dx5 CHEMBL613827 | IC50 | 5.85 | 5.78 | 1400.0 | 2 |
| MES-SA CHEMBL614343 | IC50 | 5.69 | 5.585 | 2060.0 | 2 |
| Urease CHEMBL4161 | IC50 | 4.69 | 4.69 | 20600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA/Dx5 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... | 27161177 |
| MES-SA/Dx5 | IC50 | = | 1950.0 | nM | 5.71 | Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... | 27161177 |
| MES-SA | IC50 | = | 2060.0 | nM | 5.69 | Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... | 27161177 |
| MES-SA | IC50 | = | 3340.0 | nM | 5.48 | Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... | 27161177 |
| Urease | IC50 | = | 20600.0 | nM | 4.69 | Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27161177 | 10.1016/j.ejmech.2016.03.078 | MES-SA/Dx5 | 4 |
| - | 10.1007/s00044-013-0575-7 | Urease | 2 |
| 27161177 | 10.1016/j.ejmech.2016.03.078 | MES-SA | 2 |
| 27161177 | 10.1016/j.ejmech.2016.03.078 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine