Compound Detail
CHEMBL5594721
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CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NCCCNC(=O)CCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c2C1
Basic Information
| ChEMBL ID | CHEMBL5594721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYFYQAIJINJYDE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
778.8
MW (Da)
4.50
ALogP
10
HBA
5
HBD
197.6
PSA (Ų)
0.11
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SiHa CHEMBL612542 | IC50 | 5.02 | 5.02 | 9610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SiHa | IC50 | = | 9610.0 | nM | 5.02 | Antiproliferative activity against human SiHa cells assessed as reduction in cel... | 38861809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38861809 | 10.1016/j.ejmech.2024.116572 | SiHa | 1 |
| 38861809 | 10.1016/j.ejmech.2024.116572 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine