Compound Detail
CHEMBL4860131
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4860131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLUTUCGWHWMNHI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.61
ALogP
9
HBA
1
HBD
113.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.59 | 4.59 | 25670.0 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 4.15 | 4.15 | 71460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 25670.0 | nM | 4.59 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33857728 |
| MDA-MB-453 | IC50 | = | 71460.0 | nM | 4.15 | Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... | 33857728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33857728 | 10.1016/j.ejmech.2021.113432 | Cyclin-dependent kinase 4/cyclin D1 | 2 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | CDK6/cyclin D3 | 2 |
| 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