Compound Detail
CHEMBL1230421
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Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL1230421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGWHDMPTQKSDTL-JXOAFFINSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
338.2
MW (Da)
-2.43
ALogP
8
HBA
5
HBD
171.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 20.0 | nM | 7.7 | Inhibitory concentration against isolated Escherichia coli Dihydrofolate reducta... | 11052789 |
| Dihydrofolate reductase | IC50 | = | 350.0 | nM | 6.46 | Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate redu... | 11052789 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 3400.0 | nM | 5.47 | Inhibitory concentration against isolated Toxoplasma gondii DHFR (dihydrofolate ... | 11052789 |
| Dihydrofolate reductase | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory concentration against isolated Pneumocystis carinii DHFR (Dihydrofola... | 11052789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052789 | 10.1021/jm000200l | Dihydrofolate reductase | 4 |
| 11052789 | 10.1021/jm000200l | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine