Compound Detail
CHEMBL25817
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Basic Information
| ChEMBL ID | CHEMBL25817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUYZAOCZFHLOER-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
272.4
MW (Da)
2.06
ALogP
5
HBA
3
HBD
98.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL3963 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Dihydrofolate reductase CHEMBL3565 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.8 | 4.8 | 16000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli | 3100802 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 28.0 | nM | 7.55 | Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei | 3100802 |
| Dihydrofolate reductase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR) | 3121854 |
| Dihydrofolate reductase | IC50 | = | 120.0 | nM | 6.92 | Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrho... | 3100802 |
| Dihydrofolate reductase | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of Rat liver Dihydrofolate reductase(DHFR) | 3121854 |
| Dihydrofolate reductase | IC50 | = | 16000.0 | nM | 4.8 | Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver | 3100802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3100802 | 10.1021/jm00385a017 | Dihydrofolate reductase | 3 |
| 3121854 | 10.1021/jm00396a018 | Dihydrofolate reductase | 2 |
| 3121854 | 10.1021/jm00396a018 | Staphylococcus aureus | 1 |
| 3121854 | 10.1021/jm00396a018 | Vibrio cholerae | 1 |
| 3121854 | 10.1021/jm00396a018 | Mycolicibacterium smegmatis | 1 |
| 3121854 | 10.1021/jm00396a018 | Salmonella | 1 |
| 3121854 | 10.1021/jm00396a018 | Shigella flexneri | 1 |
| 3121854 | 10.1021/jm00396a018 | Escherichia coli | 1 |
| 3121854 | 10.1021/jm00396a018 | Serratia marcescens | 1 |
| 3121854 | 10.1021/jm00396a018 | Klebsiella pneumoniae | 1 |
| 3121854 | 10.1021/jm00396a018 | Klebsiella aerogenes | 1 |
| 3121854 | 10.1021/jm00396a018 | Proteus vulgaris | 1 |
| 3100802 | 10.1021/jm00385a017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine