Compound Detail
CHEMBL1093142
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CC1=C(CCCCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Sc2ccccc2)C(=O)c2c(O)cccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL1093142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXNLIDZRYOFVCO-JKFDDXDISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
2.36
ALogP
9
HBA
5
HBD
153.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase CHEMBL6067 | Ki | 4.03 | 4.03 | 94000.0 | 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 | Ki | = | 94000.0 | nM | 4.03 | Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21... | 20304659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20304659 | 10.1016/j.bmc.2010.02.049 | 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase | 2 |
| 20304659 | 10.1016/j.bmc.2010.02.049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine