Compound Detail
CHEMBL1823559
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Basic Information
| ChEMBL ID | CHEMBL1823559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLIDIIDIPNIAQH-NFAWXSAZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
317.3
MW (Da)
-0.41
ALogP
7
HBA
4
HBD
128.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-dehydroquinate dehydratase CHEMBL5276 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| 3-dehydroquinate dehydratase CHEMBL3345 | Ki | 7.41 | 7.41 | 39.0 | 2 |
| 3-dehydroquinate dehydratase CHEMBL4680 | Ki | 6.65 | 6.65 | 225.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-dehydroquinate dehydratase | Ki | = | 5.7 | nM | 8.24 | Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquin... | - |
| 3-dehydroquinate dehydratase | Ki | = | 39.0 | nM | 7.41 | Competitive inhibition of Mycobacterium tuberculosis DHQ2 | 21780742 |
| 3-dehydroquinate dehydratase | Ki | = | 39.0 | nM | 7.41 | Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroqu... | - |
| 3-dehydroquinate dehydratase | Ki | = | 225.0 | nM | 6.65 | Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase e... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00097C | 3-dehydroquinate dehydratase | 3 |
| 21780742 | 10.1021/jm2006063 | 3-dehydroquinate dehydratase | 1 |
Data from ChEMBL 36 via Core Engine