Compound Detail
CHEMBL102996
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CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL102996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZYKLQAQVKMEFW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
2.04
ALogP
9
HBA
4
HBD
193.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 3.1 | nM | 8.51 | Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated... | 9301666 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 5.8 | nM | 8.24 | Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was e... | 9301666 |
| Dihydrofolate reductase | IC50 | = | 460.0 | nM | 6.34 | Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii wa... | 9301666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301666 | 10.1021/jm970055k | Dihydrofolate reductase | 2 |
| 9301666 | 10.1021/jm970055k | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9301666 | 10.1021/jm970055k | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 9301666 | 10.1021/jm970055k | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine