Compound Detail
CHEMBL3221800
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O=C(O)[C@]1(O)C=C(c2cn(-c3cccc([N+](=O)[O-])c3)nn2)[C@@H](O)[C@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL3221800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCACPDOUGRGMGJ-NFAWXSAZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
362.3
MW (Da)
-0.50
ALogP
9
HBA
4
HBD
171.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-dehydroquinate dehydratase CHEMBL5276 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| 3-dehydroquinate dehydratase CHEMBL3345 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| 3-dehydroquinate dehydratase CHEMBL4680 | Ki | 6.27 | 6.27 | 538.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-dehydroquinate dehydratase | Ki | = | 78.0 | nM | 7.11 | Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquin... | - |
| 3-dehydroquinate dehydratase | Ki | = | 230.0 | nM | 6.64 | Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroqu... | - |
| 3-dehydroquinate dehydratase | Ki | = | 538.0 | nM | 6.27 | Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase e... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00097C | 3-dehydroquinate dehydratase | 3 |
Data from ChEMBL 36 via Core Engine