Compound Detail
CHEMBL20424
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Basic Information
| ChEMBL ID | CHEMBL20424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDWRGSYMUVYIQJ-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
4.12
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.35
EC50 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 6.79 | 6.79 | 162.2 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 6.69 | 6.69 | 204.2 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 4.64 | 4.64 | 22908.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 4.467 | nM | 8.35 | Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. | 7699713 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 16.98 | nM | 7.77 | Inhibition of dihydrofolate reductase (DHFR) from Leishmania major | 3599028 |
| Dihydrofolate reductase | Ki | = | 162.18 | nM | 6.79 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
| Dihydrofolate reductase | Ki | = | 204.17 | nM | 6.69 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) | 6420569 |
| Leishmania major | EC50 | = | 22908.68 | nM | 4.64 | Growth inhibition against Leishmania major promastigotes in culture | 3599028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6699880 | 10.1021/jm00369a019 | Dihydrofolate reductase | 2 |
| 6420569 | 10.1021/jm00368a006 | Dihydrofolate reductase | 2 |
| 7699713 | 10.1021/jm00006a016 | Dihydrofolate reductase | 1 |
| 3599028 | 10.1021/jm00390a017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 3599028 | 10.1021/jm00390a017 | Leishmania major | 1 |
| 2362268 | 10.1021/jm00169a014 | No relevant target | 1 |
| 2362268 | 10.1021/jm00169a014 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine