Compound Detail
CHEMBL4096017
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Basic Information
| ChEMBL ID | CHEMBL4096017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKNXZBZBIXWMSE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
2.28
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.34 | 4.34 | 45320.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 4.28 | 4.28 | 52330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 45320.0 | nM | 4.34 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 28129978 |
| 4T1 | IC50 | = | 52330.0 | nM | 4.28 | Antiproliferative activity against mouse 4T1 cells after 72 hrs by MTT assay | 28129978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28129978 | 10.1016/j.bmcl.2017.01.037 | MDA-MB-231 | 1 |
| 28129978 | 10.1016/j.bmcl.2017.01.037 | MIA PaCa-2 | 1 |
| 28129978 | 10.1016/j.bmcl.2017.01.037 | 4T1 | 1 |
Data from ChEMBL 36 via Core Engine