Compound Detail
CHEMBL463623
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[N-]=[N+]=Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL463623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBBWDDPNGBRVEX-YXZULKJRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
365.2
MW (Da)
-1.79
ALogP
9
HBA
5
HBD
220.1
PSA (Ų)
0.17
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.72 | 6.2133 | 190.0 | 3 |
| Orotidine 5'-phosphate decarboxylase CHEMBL5688 | Ki | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 190.0 | nM | 6.72 | Inhibition of Methanobacterium thermoautotrophicum ODCase | 18189347 |
| Orotidine 5'-phosphate decarboxylase | Ki | = | 200.0 | nM | 6.7 | Reversible inhibition of Methanobacterium thermoautotrophicum ODCase | 19260677 |
| Unchecked | Ki | = | 600.0 | nM | 6.22 | Irreversible inhibition of Methanobacterium thermoautotrophicum ODCase | 19260677 |
| Unchecked | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Plasmodium falciparum ODCase | 18189347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18189347 | 10.1021/jm7010673 | Unchecked | 8 |
| 19260677 | 10.1021/jm801224t | Unchecked | 2 |
| 19260677 | 10.1021/jm801224t | Uridine 5'-monophosphate synthase | 1 |
| 19260677 | 10.1021/jm801224t | Orotidine 5'-phosphate decarboxylase | 1 |
Data from ChEMBL 36 via Core Engine