Compound Detail
CHEMBL104787
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Basic Information
| ChEMBL ID | CHEMBL104787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVIZZYJRTWDOHO-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.77
ALogP
7
HBA
2
HBD
96.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.16 | 6.005 | 70.0 | 2 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Cryptosporidium parvum CHEMBL612855 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of dihydrofolate reductase in Toxoplasma gondii. | 8230096 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Toxoplasma gondii dihydrofolate reductase | 18605720 |
| Dihydrofolate reductase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of rat liver dihydrofolate reductase. | 8230096 |
| Dihydrofolate reductase | IC50 | = | 730.0 | nM | 6.14 | Tested for inhibitory activity against dihydrofolate reductase in human | 8230096 |
| Cryptosporidium parvum | IC50 | = | 1000.0 | nM | 6.0 | Antimicrobial activity against Cryptosporidium parvum | 20185316 |
| Dihydrofolate reductase | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of dihydrofolate reductase in pneumocystis carinii. | 8230096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230096 | 10.1021/jm00073a009 | Dihydrofolate reductase | 4 |
| 18605720 | 10.1021/jm800244v | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Cryptosporidium parvum | 1 |
Data from ChEMBL 36 via Core Engine