Compound Detail
CHEMBL238766
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1
Basic Information
| ChEMBL ID | CHEMBL238766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMHARQIVVWZGJD-JSSYZSAGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.0
MW (Da)
3.20
ALogP
7
HBA
4
HBD
112.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
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 | 5.16 | 5.16 | 7000.0 | 1 |
| Mycothiol S-conjugate amidase CHEMBL3703 | IC50 | 4.48 | 4.48 | 33000.0 | 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 | = | 7000.0 | nM | 5.16 | Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assa... | 18020307 |
| Mycothiol S-conjugate amidase | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay | 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