Compound Detail
CHEMBL5549863
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CC(=O)Nc1ccc(-n2ccnc2)c(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1
Basic Information
| ChEMBL ID | CHEMBL5549863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAMYTNKYSRKDSD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.48
ALogP
10
HBA
2
HBD
114.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.18 | 4.18 | 65690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 65690.0 | nM | 4.18 | Inhibition of cell viability in human MDA-MB-231 cells incubated for 4 days by W... | 38885173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Cyclin-dependent kinase 9 | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Cyclin-dependent kinase 2 | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Unchecked | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine