Compound Detail
CHEMBL5202255
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Basic Information
| ChEMBL ID | CHEMBL5202255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSCSXGXGTCGKOK-GPMSIDNRSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
3.30
ALogP
4
HBA
0
HBD
45.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type II NADH:quinone oxidoreductase Ndh CHEMBL5169228 | IC50 | 7.5 | 7.28 | 32.0 | 2 |
| Type II NADH:quinone oxidoreductase NdhA CHEMBL5169229 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type II NADH:quinone oxidoreductase Ndh | IC50 | = | 32.0 | nM | 7.5 | Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ... | 36473699 |
| Type II NADH:quinone oxidoreductase Ndh | IC50 | = | 88.0 | nM | 7.06 | Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydroge... | 36473699 |
| Type II NADH:quinone oxidoreductase NdhA | IC50 | = | 330.0 | nM | 6.48 | Inhibition of Mycobacterium smegmatis MC2 155 recombinant ndhA assessed as rate ... | 36473699 |
| Mycobacterium tuberculosis | IC50 | = | 2400.0 | nM | 5.62 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in ... | 36473699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36473699 | 10.1021/acs.jmedchem.2c01493 | Mycobacterium marinum | 3 |
| 36473699 | 10.1021/acs.jmedchem.2c01493 | Mycobacterium tuberculosis | 2 |
| 36473699 | 10.1021/acs.jmedchem.2c01493 | Type II NADH:quinone oxidoreductase Ndh | 2 |
| 36473699 | 10.1021/acs.jmedchem.2c01493 | ADMET | 2 |
| 36473699 | 10.1021/acs.jmedchem.2c01493 | Type II NADH:quinone oxidoreductase NdhA | 1 |
| 36473699 | 10.1021/acs.jmedchem.2c01493 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine