Compound Detail
CHEMBL219624
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Basic Information
| ChEMBL ID | CHEMBL219624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIXBZQPHDDQZMI-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
1.26
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 8 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.66 | 5.865 | 22.0 | 2 |
| Dihydrofolate reductase CHEMBL2329 | IC50 | 6.09 | 6.09 | 820.0 | 2 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.84 | 5.84 | 1460.0 | 2 |
| Dihydrofolate reductase CHEMBL5270 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 4.66 | 4.66 | 21700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | Inhibition of Candida glabrata DHFR | - |
| Dihydrofolate reductase | IC50 | = | 820.0 | nM | 6.09 | Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass... | 19560363 |
| Dihydrofolate reductase | IC50 | = | 820.0 | nM | 6.09 | Inhibition of Candida albicans DHFR | - |
| Dihydrofolate reductase | IC50 | = | 1460.0 | nM | 5.84 | Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation | 19007108 |
| Dihydrofolate reductase | IC50 | = | 1460.0 | nM | 5.84 | Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola... | 19560363 |
| Dihydrofolate reductase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells a... | 19007108 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 21700.0 | nM | 4.66 | Inhibition of Toxoplasma gondii DHFR-TS | 17269758 |
| Unchecked | IC50 | = | 86100.0 | nM | 4.07 | Inhibition of Cryptosporidium hominis DHFR-TS expressed in Escherichia coli | 17269758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17269758 | 10.1021/jm061027h | Unchecked | 2 |
| 17269758 | 10.1021/jm061027h | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 19007108 | 10.1021/jm800776a | Dihydrofolate reductase | 2 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Dihydrofolate reductase | 2 |
| 19007108 | 10.1021/jm800776a | Unchecked | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Unchecked | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Candida albicans | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | ADMET | 1 |
| - | 10.1039/C3MD00104K | Dihydrofolate reductase | 1 |
| - | 10.1039/C3MD00104K | Unchecked | 1 |
| - | 10.1039/C3MD00104K | Candida albicans | 1 |
| - | 10.1039/C3MD00104K | Nakaseomyces glabratus | 1 |
Data from ChEMBL 36 via Core Engine