Compound Detail
CHEMBL4864684
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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC(=O)NCCOCCNC(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4864684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUJDRIOYXNBTEO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
682.2
MW (Da)
2.56
ALogP
12
HBA
3
HBD
163.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-453 CHEMBL614334 | IC50 | 5.21 | 5.21 | 6110.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-453 | IC50 | = | 6110.0 | nM | 5.21 | Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... | 33857728 |
| MCF7 | IC50 | = | 11500.0 | nM | 4.94 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 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