Compound Detail
CHEMBL5591093
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COc1ccc(-c2nc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc3n2C2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5591093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJMGQQVOKOIENQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.96
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Huh-7 CHEMBL614039 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huh-7 | IC50 | = | 9800.0 | nM | 5.01 | Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... | 38688437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38688437 | 10.1016/j.bmcl.2024.129775 | Huh-7 | 1 |
| 38688437 | 10.1016/j.bmcl.2024.129775 | HCT-116 | 1 |
| 38688437 | 10.1016/j.bmcl.2024.129775 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine