Compound Detail
CHEMBL20812
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Basic Information
| ChEMBL ID | CHEMBL20812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHSVABAIBQNZRR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
2.41
ALogP
7
HBA
3
HBD
118.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 7.64 | 7.64 | 22.9 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Ki | 7.12 | 7.12 | 75.9 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 6.61 | 6.61 | 245.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 3.236 | nM | 8.49 | Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. | 7699713 |
| Dihydrofolate reductase | Ki | = | 22.91 | nM | 7.64 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 75.86 | nM | 7.12 | Inhibition of dihydrofolate reductase (DHFR) from Leishmania major | 3599028 |
| Dihydrofolate reductase | Ki | = | 245.47 | nM | 6.61 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) | 6420569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6796688 | 10.1021/jm00144a010 | Lacticaseibacillus casei | 2 |
| 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 |
| 6796688 | 10.1021/jm00144a010 | Dihydrofolate reductase | 1 |
| 7057420 | 10.1021/jm00344a012 | L5178Y | 1 |
| 7057421 | 10.1021/jm00344a013 | L5178Y | 1 |
| 3934385 | 10.1021/jm00150a026 | Dihydrofolate reductase type 1 | 1 |
Data from ChEMBL 36 via Core Engine