Compound Detail
CHEMBL21254
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Basic Information
| ChEMBL ID | CHEMBL21254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDOWVJFTJBBSAO-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
385.6
MW (Da)
5.34
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.9
EC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Ki | 7.14 | 7.14 | 72.4 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.52 | 6.52 | 302.0 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 6.38 | 6.38 | 416.9 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 5.67 | 5.67 | 2138.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 12.59 | nM | 7.9 | Inhibition of dihydrofolate reductase from Pneumocystis carinii. | 7699713 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 72.44 | nM | 7.14 | Inhibition of dihydrofolate reductase (DHFR) from Leishmania major | 3599028 |
| Dihydrofolate reductase | Ki | = | 302.0 | nM | 6.52 | Inhibition of human dihydrofolate reductase (DHFR) enzyme | 7699713 |
| Dihydrofolate reductase | Ki | = | 416.87 | nM | 6.38 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
| Dihydrofolate reductase | Ki | = | 2137.96 | nM | 5.67 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) | 6420569 |
| Leishmania major | EC50 | = | 7943.28 | nM | 5.1 | 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 |
| 2362268 | 10.1021/jm00169a014 | No relevant target | 1 |
| 2362268 | 10.1021/jm00169a014 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine