Compound Detail
CHEMBL89528
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Basic Information
| ChEMBL ID | CHEMBL89528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHHIGNSSUDLNQT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
314.8
MW (Da)
2.48
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 15.0 | nM | 7.82 | Concentration inhibiting Toxoplasma gondii dihydrofolate reductase | 7629801 |
| Dihydrofolate reductase | IC50 | = | 22.0 | nM | 7.66 | Concentration inhibiting rat liver dihydrofolate reductase. | 7629801 |
| Dihydrofolate reductase | IC50 | = | 62.0 | nM | 7.21 | Concentration inhibiting Pneumocystis carinii dihydrofolate reductase | 7629801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629801 | 10.1021/jm00014a014 | Dihydrofolate reductase | 2 |
| 7629801 | 10.1021/jm00014a014 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Cryptosporidium parvum | 1 |
Data from ChEMBL 36 via Core Engine