Compound Detail
CHEMBL145691
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Basic Information
| ChEMBL ID | CHEMBL145691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJJAMOWGVJUCTF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
1.88
ALogP
7
HBA
3
HBD
108.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... | 9046337 |
| Dihydrofolate reductase | IC50 | = | 2100.0 | nM | 5.68 | Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl) | 9046337 |
| Dihydrofolate reductase | IC50 | = | 7700.0 | nM | 5.11 | Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carin... | 9046337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9046337 | 10.1021/jm9606913 | Dihydrofolate reductase | 2 |
| 9046337 | 10.1021/jm9606913 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9046337 | 10.1021/jm9606913 | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 9046337 | 10.1021/jm9606913 | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine