Compound Detail
CHEMBL612048
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CCN(CC)CC.Nc1nc(-n2cc(C3CC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL612048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHWKBCMRKGFIMW-QQAZIOFSSA-N |
| Parent Compound | CHEMBL1199209 |
| Active Moiety | CHEMBL1199209 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
573.5
MW (Da)
-1.12
ALogP
16
HBA
5
HBD
242.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Salicyl-AMP ligase / salicyl-S-ArCP synthetase CHEMBL5662 | Ki | 9.34 | 9.34 | 0.5 | 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 | = | 0.46 | nM | 9.34 | 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