Compound Detail
CHEMBL4177003
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Basic Information
| ChEMBL ID | CHEMBL4177003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRYWQAXWAXLLEE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
4.96
ALogP
6
HBA
3
HBD
78.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.08 | 7.08 | 83.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 83.6 | nM | 7.08 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 28763646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28763646 | 10.1016/j.ejmech.2017.07.040 | MDA-MB-231 | 1 |
| 28763646 | 10.1016/j.ejmech.2017.07.040 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine