Compound Detail
CHEMBL58597
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COc1cc(N2C=Cc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL58597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LENHFJYKPYJSQL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL368645 |
| Active Moiety | CHEMBL368645 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
2.21
ALogP
9
HBA
2
HBD
121.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 470.0 | nM | 6.33 | Inhibitory concentration against Rat liver Dihydrofolate reductase | 9191971 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 760.0 | nM | 6.12 | Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase | 9191971 |
| Dihydrofolate reductase | IC50 | = | 4600.0 | nM | 5.34 | Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase | 9191971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191971 | 10.1021/jm960693n | Dihydrofolate reductase | 2 |
| 9191971 | 10.1021/jm960693n | Unchecked | 2 |
| 9191971 | 10.1021/jm960693n | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine