Compound Detail
CHEMBL17453
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Basic Information
| ChEMBL ID | CHEMBL17453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSLWFRFGAYXGRR-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
1.78
ALogP
7
HBA
3
HBD
115.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.47 | 5.47 | 3388.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition against Dihydrofolate reductase in Toxoplasma gondii | 9089339 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay | 20117005 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 3388.44 | nM | 5.47 | Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay | 20117005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089339 | 10.1021/jm960717q | Dihydrofolate reductase | 2 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 9089339 | 10.1021/jm960717q | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine