Compound Detail
CHEMBL313553
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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc3ccccc23)c1
Basic Information
| ChEMBL ID | CHEMBL313553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUHIHEJRUJFQPX-JEIPZWNWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.0
MW (Da)
5.74
ALogP
8
HBA
2
HBD
132.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 53.0 | nM | 7.28 | Inhibition of dihydrofolate reductase DHFR in Pneumocystis carinii. | 11472209 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 200.0 | nM | 6.7 | Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii. | 11472209 |
| Dihydrofolate reductase | IC50 | = | 280.0 | nM | 6.55 | Inhibitory activity against dihydrofolate reductase DHFR in rat liver | 11472209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11472209 | 10.1021/jm0108698 | Unchecked | 1 |
| 11472209 | 10.1021/jm0108698 | Dihydrofolate reductase | 1 |
| 11472209 | 10.1021/jm0108698 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 11472209 | 10.1021/jm0108698 | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 11472209 | 10.1021/jm0108698 | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine