Compound Detail
CHEMBL339058
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Basic Information
| ChEMBL ID | CHEMBL339058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWESLNUTAHNAGR-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
290.3
MW (Da)
1.26
ALogP
7
HBA
3
HBD
116.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.52 | 6.52 | 300.0 | 3 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL3963 | IC50 | 6.32 | 6.32 | 480.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 302.0 | nM | 6.52 | Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. | 8941396 |
| Dihydrofolate reductase | IC50 | = | 300.0 | nM | 6.52 | Inhibition against dihydrofolate reductase enzyme of Escherichia coli | 6991695 |
| Dihydrofolate reductase | IC50 | = | 300.0 | nM | 6.52 | Inhibitory activity against Dihydrofolate reductase enzyme purified from Escheri... | 6991692 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 480.0 | nM | 6.32 | Compound was tested for its inhibition against dihydrofolate reductase enzyme of... | 6991695 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 480.0 | nM | 6.32 | Inhibitory activity against Dihydrofolate reductase enzyme purified from Plasmod... | 6991692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8941396 | 10.1021/jm960491r | Dihydrofolate reductase | 1 |
| 8941396 | 10.1021/jm960491r | No relevant target | 1 |
| 6991695 | 10.1021/jm00179a012 | Dihydrofolate reductase | 1 |
| 6991695 | 10.1021/jm00179a012 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 6991692 | 10.1021/jm00178a007 | Dihydrofolate reductase | 1 |
| 6991692 | 10.1021/jm00178a007 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine