Compound Detail
CHEMBL4872623
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C=CC(=O)NCCCNC(=O)CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4872623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEYPGBRCMYQGQM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
629.8
MW (Da)
2.88
ALogP
11
HBA
3
HBD
154.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.74 | 4.74 | 18290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 18290.0 | nM | 4.74 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33857728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33857728 | 10.1016/j.ejmech.2021.113432 | NCI-H1299 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | MDA-MB-231 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | MDA-MB-453 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine