Compound Detail
CHEMBL313440
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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(OC)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL313440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEGAAJWWFHYDIH-NVQSTNCTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.0
MW (Da)
4.60
ALogP
9
HBA
2
HBD
141.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 440.0 | nM | 6.36 | Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii. | 11472209 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of dihydrofolate reductase DHFR in Pneumocystis carinii. | 11472209 |
| Dihydrofolate reductase | IC50 | = | 2100.0 | nM | 5.68 | 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