Compound Detail
CHEMBL331292
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Basic Information
| ChEMBL ID | CHEMBL331292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POWGIEXWLGAZNH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
0.56
ALogP
7
HBA
2
HBD
104.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Ki 1 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 8.87 | 8.87 | 1.3 | 1 |
| Dihydrofolate reductase CHEMBL5457 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 1.349 | nM | 8.87 | Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reduct... | 8784450 |
| Dihydrofolate reductase | IC50 | = | 300.0 | nM | 6.52 | Inhibitory concentration against Dihydrofolate reductase from Mycobacterium aviu... | 15214795 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 2800.0 | nM | 5.55 | Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... | 15214795 |
| Dihydrofolate reductase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis ca... | 15214795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214795 | 10.1021/jm0306327 | Dihydrofolate reductase | 3 |
| 15214795 | 10.1021/jm0306327 | Unchecked | 3 |
| 8784450 | 10.1021/jm960197z | Dihydrofolate reductase | 1 |
| 15214795 | 10.1021/jm0306327 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine