Compound Detail
CHEMBL297258
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Nc1nc2c(c(=O)[nH]1)N1C(=O)N(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CN2
Basic Information
| ChEMBL ID | CHEMBL297258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSNFRYBHBVDHSG-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
-0.36
ALogP
8
HBA
6
HBD
211.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.54
IC50 3 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial CHEMBL3621036 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.52 | 6.5233 | 30.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | Ki | = | 29.0 | nM | 7.54 | Competitive inhibition of human FolD dehydrogenase activity | 26322631 |
| Unchecked | Ki | = | 30.0 | nM | 7.52 | Competitive inhibition of Pseudomonas aeruginosa FolD dehydrogenase activity | 26322631 |
| Unchecked | Ki | = | 105.0 | nM | 6.98 | Competitive inhibition of recombinant Leishmania major hexahistidine-tagged FolD... | 26322631 |
| Unchecked | Ki | = | 8500.0 | nM | 5.07 | Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... | 26322631 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... | 26322631 |
| Trypanosoma brucei brucei | IC50 | = | 57000.0 | nM | 4.24 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 427... | 26322631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7057422 | 10.1021/jm00344a014 | Unchecked | 7 |
| 26322631 | 10.1021/acs.jmedchem.5b00687 | Unchecked | 5 |
| 7057422 | 10.1021/jm00344a014 | C-1-tetrahydrofolate synthase, cytoplasmic | 4 |
| 26322631 | 10.1021/acs.jmedchem.5b00687 | Trypanosoma brucei brucei | 2 |
| 7057422 | 10.1021/jm00344a014 | Dihydrofolate reductase | 1 |
| 7057422 | 10.1021/jm00344a014 | Thymidylate synthase | 1 |
| 26322631 | 10.1021/acs.jmedchem.5b00687 | THP-1 | 1 |
| 26322631 | 10.1021/acs.jmedchem.5b00687 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine