Compound Detail
CHEMBL608841
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CCN(CC)CC.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL608841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBMWWGFYSFEZBM-CWAAMZIZSA-N |
| Parent Compound | CHEMBL1198605 |
| Active Moiety | CHEMBL1198605 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
0.09
ALogP
13
HBA
5
HBD
212.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas.
Ki 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Salicyl-AMP ligase / salicyl-S-ArCP synthetase CHEMBL5662 | Ki | 9.57 | 9.57 | 0.3 | 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 | = | 0.27 | nM | 9.57 | Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherich... | 18690677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18690677 | 10.1021/jm800567v | Mycobacterium tuberculosis | 3 |
| 18690677 | 10.1021/jm800567v | Salicyl-AMP ligase / salicyl-S-ArCP synthetase | 2 |
| 18690677 | 10.1021/jm800567v | Vero | 1 |
| 18690677 | 10.1021/jm800567v | ADMET | 1 |
Data from ChEMBL 36 via Core Engine