Compound Detail
CHEMBL4860867
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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCNC(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4860867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXWZIQNTXHMQOZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
624.1
MW (Da)
2.15
ALogP
11
HBA
3
HBD
154.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.62 | 5.62 | 2390.0 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.99 | 4.99 | 10230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2390.0 | nM | 5.62 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33857728 |
| MDA-MB-453 | IC50 | = | 7600.0 | nM | 5.12 | Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... | 33857728 |
| MDA-MB-231 | IC50 | = | 10230.0 | nM | 4.99 | 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 | 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