Compound Detail
CHEMBL612049
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CCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
Basic Information
| ChEMBL ID | CHEMBL612049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBJPFNZDIGAQJZ-LPAAUACHSA-N |
| Parent Compound | CHEMBL1199214 |
| Active Moiety | CHEMBL1199214 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
0.52
ALogP
16
HBA
5
HBD
242.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Salicyl-AMP ligase / salicyl-S-ArCP synthetase CHEMBL5662 | Ki | 9.39 | 9.39 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Salicyl-AMP ligase / salicyl-S-ArCP synthetase | Ki | = | 0.41 | nM | 9.39 | Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli asse... | 19053762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053762 | 10.1021/jm8008037 | Mycobacterium tuberculosis | 2 |
| 19053762 | 10.1021/jm8008037 | Salicyl-AMP ligase / salicyl-S-ArCP synthetase | 1 |
| 19053762 | 10.1021/jm8008037 | ADMET | 1 |
| 19053762 | 10.1021/jm8008037 | Vero | 1 |
Data from ChEMBL 36 via Core Engine