Compound Detail
CHEMBL289908
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Basic Information
| ChEMBL ID | CHEMBL289908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVCCSPPDNARUOV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
2.95
ALogP
7
HBA
3
HBD
133.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 310.0 | nM | 6.51 | Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium | 14998335 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 710.0 | nM | 6.15 | Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii | 14998335 |
| Dihydrofolate reductase | IC50 | = | 7800.0 | nM | 5.11 | Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis ... | 14998335 |
| Dihydrofolate reductase | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory concentration against dihydrofolate reductase of rat liver | 14998335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998335 | 10.1021/jm030438k | Dihydrofolate reductase | 6 |
| 14998335 | 10.1021/jm030438k | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine