Compound Detail
CHEMBL20227
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Basic Information
| ChEMBL ID | CHEMBL20227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLQYOELPWIKYLZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
3.57
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.32
EC50 1 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 7.47 | 7.47 | 33.9 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Ki | 6.76 | 6.76 | 173.8 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 4.24 | 4.24 | 57544.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 4.786 | nM | 8.32 | Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. | 7699713 |
| Dihydrofolate reductase | Ki | = | 33.88 | nM | 7.47 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 173.78 | nM | 6.76 | Inhibition of dihydrofolate reductase (DHFR) from Leishmania major | 3599028 |
| Leishmania major | EC50 | = | 57543.99 | nM | 4.24 | Growth inhibition against Leishmania major promastigotes in culture | 3599028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6699880 | 10.1021/jm00369a019 | 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 |
| 6796688 | 10.1021/jm00144a010 | Dihydrofolate reductase | 1 |
| 6796688 | 10.1021/jm00144a010 | Lacticaseibacillus casei | 1 |
| 7057420 | 10.1021/jm00344a012 | L5178Y | 1 |
| 7057421 | 10.1021/jm00344a013 | L5178Y | 1 |
| 6420569 | 10.1021/jm00368a006 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine