Compound Detail
CHEMBL5186527
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C#C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
Basic Information
| ChEMBL ID | CHEMBL5186527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHACOTGHSOKIPY-FRSFCCSCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.6
MW (Da)
6.12
ALogP
7
HBA
2
HBD
83.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA/Dx5 CHEMBL613827 | IC50 | 5.64 | 5.245 | 2300.0 | 2 |
| MES-SA CHEMBL614343 | IC50 | 5.41 | 5.335 | 3900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA/Dx5 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... | 35640378 |
| MES-SA | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... | 35640378 |
| MES-SA | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... | 35640378 |
| MES-SA/Dx5 | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... | 35640378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35640378 | 10.1016/j.bmc.2022.116855 | MES-SA | 2 |
| 35640378 | 10.1016/j.bmc.2022.116855 | MES-SA/Dx5 | 2 |
| 35640378 | 10.1016/j.bmc.2022.116855 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine