Compound Detail
CHEMBL17287
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CN(Cc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N(C)C(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL17287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZLSWQFQXKTWEX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
1.15
ALogP
8
HBA
5
HBD
191.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 44.0 | nM | 7.36 | Inhibition against Dihydrofolate reductase in Pneumocystis carinii | 9089339 |
| Dihydrofolate reductase | IC50 | = | 60.0 | nM | 7.22 | Inhibition against Dihydrofolate reductase in rat liver | 9089339 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 150.0 | nM | 6.82 | Inhibition against Dihydrofolate reductase in Toxoplasma gondii | 9089339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089339 | 10.1021/jm960717q | Dihydrofolate reductase | 2 |
| 9089339 | 10.1021/jm960717q | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine