Compound Detail
CHEMBL81294
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Basic Information
| ChEMBL ID | CHEMBL81294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKHJHGFAKBSNDF-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.39
ALogP
7
HBA
3
HBD
133.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 8.0 | 7.8 | 10.0 | 2 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 10.0 | nM | 8.0 | In vitro inhibitory concentration against rat liver dihydrofolate reductase | 2810335 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 19.0 | nM | 7.72 | Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was e... | 9301666 |
| Dihydrofolate reductase | IC50 | = | 25.0 | nM | 7.6 | Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated... | 9301666 |
| Dihydrofolate reductase | IC50 | = | 1030.0 | nM | 5.99 | Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii wa... | 9301666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2810335 | 10.1021/jm00131a009 | Mus musculus | 19 |
| 9301666 | 10.1021/jm970055k | Dihydrofolate reductase | 2 |
| 2810335 | 10.1021/jm00131a009 | Dihydrofolate reductase | 1 |
| 9301666 | 10.1021/jm970055k | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9301666 | 10.1021/jm970055k | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 9301666 | 10.1021/jm970055k | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine