Compound Detail
CHEMBL3221801
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O=C(O)c1cccc(-n2cc(C3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL3221801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVIDBOLEBIAPKP-IOASZLSFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
361.3
MW (Da)
-0.71
ALogP
8
HBA
5
HBD
166.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-dehydroquinate dehydratase CHEMBL5276 | Ki | 5.76 | 5.76 | 1720.0 | 1 |
| 3-dehydroquinate dehydratase CHEMBL3345 | Ki | 5.5 | 5.5 | 3126.0 | 1 |
| 3-dehydroquinate dehydratase CHEMBL4680 | Ki | 5.24 | 5.24 | 5780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-dehydroquinate dehydratase | Ki | = | 1720.0 | nM | 5.76 | Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquin... | - |
| 3-dehydroquinate dehydratase | Ki | = | 3126.0 | nM | 5.5 | Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroqu... | - |
| 3-dehydroquinate dehydratase | Ki | = | 5780.0 | nM | 5.24 | 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