Compound Detail
CHEMBL223301
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL223301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUQVXLIOJPKNCM-JTQLQIEISA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.13
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.42 | 7.42 | 38.0 | 2 |
| Dihydrofolate reductase CHEMBL2329 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2366489 | IC50 | 6.77 | 6.77 | 169.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.86 | 5.86 | 1380.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of Toxoplasma gondii DHFR-TS | 17269758 |
| Unchecked | IC50 | = | 38.0 | nM | 7.42 | Inhibition of Cryptosporidium hominis DHFR-TS expressed in Escherichia coli | 17269758 |
| Unchecked | IC50 | = | 38.0 | nM | 7.42 | Inhibition of Cryptosporidium hominis dihydrofolate reductase expressed in Esche... | 18834108 |
| Dihydrofolate reductase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass... | 19560363 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 169.0 | nM | 6.77 | Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric ... | - |
| Dihydrofolate reductase | IC50 | = | 1380.0 | nM | 5.86 | Inhibition of human dihydrofolate reductase by spectrophotometry | 18834108 |
| Dihydrofolate reductase | IC50 | = | 1380.0 | nM | 5.86 | Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17269758 | 10.1021/jm061027h | Unchecked | 3 |
| 17269758 | 10.1021/jm061027h | Bifunctional dihydrofolate reductase-thymidylate synthase | 3 |
| 18834108 | 10.1021/jm8009124 | Unchecked | 2 |
| 18834108 | 10.1021/jm8009124 | Dihydrofolate reductase | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine