Compound Detail
CHEMBL5186518
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CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@H]2CCC(=O)N13
Basic Information
| ChEMBL ID | CHEMBL5186518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NELFXUPMACHOGC-YVWKXTFCSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
3.78
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type II NADH:quinone oxidoreductase Ndh CHEMBL5169228 | IC50 | 7.92 | 7.655 | 12.0 | 2 |
| Type II NADH:quinone oxidoreductase NdhA CHEMBL5169229 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type II NADH:quinone oxidoreductase Ndh | IC50 | = | 12.0 | nM | 7.92 | Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ... | 36473699 |
| Type II NADH:quinone oxidoreductase Ndh | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydroge... | 36473699 |
| Type II NADH:quinone oxidoreductase NdhA | IC50 | = | 57.0 | nM | 7.24 | Inhibition of Mycobacterium smegmatis MC2 155 recombinant ndhA assessed as rate ... | 36473699 |
| Mycobacterium tuberculosis | IC50 | = | 360.0 | nM | 6.44 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in ... | 36473699 |
Literature References
Data from ChEMBL 36 via Core Engine