Compound Detail
CHEMBL1823568
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C=CCC1=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1823568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNMHBYSSVCBMFO-BSLPGFAVSA-M |
| Parent Compound | CHEMBL1852592 |
| Active Moiety | CHEMBL1852592 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
2.19
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-dehydroquinate dehydratase CHEMBL4680 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| 3-dehydroquinate dehydratase CHEMBL3345 | Ki | 5.91 | 5.91 | 1240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-dehydroquinate dehydratase | Ki | = | 1100.0 | nM | 5.96 | Competitive inhibition of Helicobacter pylori DHQ2 | 21780742 |
| 3-dehydroquinate dehydratase | Ki | = | 1240.0 | nM | 5.91 | Competitive inhibition of Mycobacterium tuberculosis DHQ2 | 21780742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21780742 | 10.1021/jm2006063 | 3-dehydroquinate dehydratase | 4 |
Data from ChEMBL 36 via Core Engine