Compound Detail
CHEMBL3819336
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COc1cc2nc(N3CCC(c4ccccc4Cl)C3)cc(Nc3cnc(OCCN(C)C)c(F)c3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL3819336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQYKMUPDQFDNHF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
566.1
MW (Da)
6.12
ALogP
8
HBA
1
HBD
72.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of ATP synthase in Mycobacterium smegmatis inverted membrane vesicles... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00589B | Mycobacterium tuberculosis | 17 |
| - | 10.1039/C5MD00589B | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine