Compound Detail
CHEMBL391010
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O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)C1COC(c2cccc(F)c2)=N1
Basic Information
| ChEMBL ID | CHEMBL391010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNGOHNDBGLSAEQ-CJJUXZNXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
0.96
ALogP
8
HBA
4
HBD
120.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase CHEMBL6067 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assa... | 18020307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18020307 | 10.1021/jm070669h | 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase | 1 |
| 18020307 | 10.1021/jm070669h | Mycothiol S-conjugate amidase | 1 |
Data from ChEMBL 36 via Core Engine