Compound Detail
CHEMBL2180182
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Basic Information
| ChEMBL ID | CHEMBL2180182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXVOQCUXOQFIHU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
225.2
MW (Da)
3.48
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 300.0 | nM | 6.52 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 33650861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26708110 | 10.1016/j.ejmech.2015.11.023 | Trypanothione reductase | 3 |
| 23075067 | 10.1021/jm300845v | P2X purinoceptor 4 | 2 |
| 26708110 | 10.1016/j.ejmech.2015.11.023 | K562 | 1 |
| 26708110 | 10.1016/j.ejmech.2015.11.023 | Leishmania major | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine