Compound Detail
CHEMBL5560546
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C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N6CCNCC6)ncnc54)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5560546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYKIYUSMSDAUAG-OWWONNSJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
721.9
MW (Da)
4.45
ALogP
13
HBA
2
HBD
153.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of P-gp efflux in MDCKII-MDR1 cells using calcein-AM as substrate ass... | 38385364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Enterococcus faecium | 2 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | No relevant target | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Unchecked | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Staphylococcus aureus | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Streptococcus pneumoniae | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Enterococcus faecalis | 1 |
Data from ChEMBL 36 via Core Engine