Compound Detail
CHEMBL20587
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Basic Information
| ChEMBL ID | CHEMBL20587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYCWDHDJTHQWFU-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
343.5
MW (Da)
4.17
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.62
EC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Ki | 7.68 | 7.68 | 20.9 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.66 | 6.66 | 218.8 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 6.53 | 6.53 | 295.1 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 6.27 | 6.27 | 537.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 5.07 | 5.07 | 8511.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 2.399 | nM | 8.62 | Inhibition of dihydrofolate reductase from Pneumocystis carinii. | 7699713 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 20.89 | nM | 7.68 | Inhibition of dihydrofolate reductase (DHFR) from Leishmania major | 3599028 |
| Dihydrofolate reductase | Ki | = | 218.78 | nM | 6.66 | Inhibition of human dihydrofolate reductase (DHFR) enzyme | 7699713 |
| Dihydrofolate reductase | Ki | = | 295.12 | nM | 6.53 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
| Dihydrofolate reductase | Ki | = | 537.03 | nM | 6.27 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) | 6420569 |
| Leishmania major | EC50 | = | 8511.38 | nM | 5.07 | Growth inhibition against Leishmania major promastigotes in culture | 3599028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699713 | 10.1021/jm00006a016 | Dihydrofolate reductase | 2 |
| 6699880 | 10.1021/jm00369a019 | Dihydrofolate reductase | 2 |
| 6420569 | 10.1021/jm00368a006 | Dihydrofolate reductase | 2 |
| 7699713 | 10.1021/jm00006a016 | Unchecked | 1 |
| 3599028 | 10.1021/jm00390a017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 3599028 | 10.1021/jm00390a017 | Leishmania major | 1 |
Data from ChEMBL 36 via Core Engine