Compound Detail
CHEMBL512577
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N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL512577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCVKNFUDFHDSJQ-ZOQUXTDFSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.2
MW (Da)
-2.86
ALogP
9
HBA
5
HBD
195.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.58 | 4.4433 | 26000.0 | 3 |
| Orotidine 5'-phosphate decarboxylase CHEMBL5688 | Ki | 4.54 | 4.54 | 29000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 26000.0 | nM | 4.58 | Inhibition of Plasmodium falciparum ODCase | 18189347 |
| Orotidine 5'-phosphate decarboxylase | Ki | = | 29000.0 | nM | 4.54 | Inhibition of Methanobacterium thermoautotrophicum ODCase at 55 degreeC by compe... | 16884305 |
| Unchecked | Ki | = | 29000.0 | nM | 4.54 | Inhibition of Methanobacterium thermoautotrophicum ODCase | 18189347 |
| Orotidine 5'-phosphate decarboxylase | Ki | = | 29000.0 | nM | 4.54 | Reversible inhibition of Methanobacterium thermoautotrophicum ODCase | 19260677 |
| Unchecked | Ki | = | 62000.0 | nM | 4.21 | Inhibition of Plasmodium vivax ODCase | 18189347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18189347 | 10.1021/jm7010673 | Unchecked | 3 |
| 16884305 | 10.1021/jm060202r | Orotidine 5'-phosphate decarboxylase | 1 |
| 18189347 | 10.1021/jm7010673 | No relevant target | 1 |
| 19260677 | 10.1021/jm801224t | Uridine 5'-monophosphate synthase | 1 |
| 19260677 | 10.1021/jm801224t | Orotidine 5'-phosphate decarboxylase | 1 |
| 20452222 | 10.1016/j.bmc.2010.04.017 | Orotidine phosphate decarboxylase | 1 |
Data from ChEMBL 36 via Core Engine