Compound Detail
CHEMBL3746148
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C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
Basic Information
| ChEMBL ID | CHEMBL3746148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQMKPBFOEWWDIQ-FRSFCCSCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
7.21
ALogP
4
HBA
2
HBD
49.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA CHEMBL614343 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... | 35640378 |
| MES-SA/Dx5 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... | 35640378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26639761 | 10.1016/j.bmcl.2015.11.058 | Galleria mellonella | 16 |
| 26639761 | 10.1016/j.bmcl.2015.11.058 | Staphylococcus aureus | 5 |
| 26639761 | 10.1016/j.bmcl.2015.11.058 | Escherichia coli | 3 |
| 35640378 | 10.1016/j.bmc.2022.116855 | MES-SA | 2 |
| 35640378 | 10.1016/j.bmc.2022.116855 | MES-SA/Dx5 | 2 |
| 26639761 | 10.1016/j.bmcl.2015.11.058 | Pseudomonas aeruginosa | 1 |
| 35640378 | 10.1016/j.bmc.2022.116855 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine