Compound Detail
CHEMBL604722
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Basic Information
| ChEMBL ID | CHEMBL604722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCAGPVXSZNKRRF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.3
MW (Da)
4.42
ALogP
6
HBA
2
HBD
91.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Dihydrofolate reductase CHEMBL5457 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.41 | 4.41 | 39100.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 4.09 | 4.09 | 81800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry | 20056546 |
| Dihydrofolate reductase | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry | 20056546 |
| Dihydrofolate reductase | IC50 | = | 39100.0 | nM | 4.41 | Inhibition of rat liver DHFR at 37 degC by spectrophotometry | 20056546 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 81800.0 | nM | 4.09 | Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry | 20056546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20056546 | 10.1016/j.bmc.2009.11.029 | Dihydrofolate reductase | 7 |
| 20056546 | 10.1016/j.bmc.2009.11.029 | Unchecked | 4 |
| 20056546 | 10.1016/j.bmc.2009.11.029 | Thymidylate synthase | 1 |
| 20056546 | 10.1016/j.bmc.2009.11.029 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine