Compound Detail
CHEMBL90703
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Basic Information
| ChEMBL ID | CHEMBL90703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEBULEDONBRZLH-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
265.8
MW (Da)
1.92
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Ki 2 meas. best 8.34
EC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 8.34 | 7.655 | 4.6 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.19 | 6.815 | 65.0 | 2 |
| Influenza B virus CHEMBL613129 | EC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 4.6 | nM | 8.34 | Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct... | 10893311 |
| Plasmodium falciparum | IC50 | = | 65.0 | nM | 7.19 | Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2 | 10893311 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 107.0 | nM | 6.97 | Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofola... | 10893311 |
| Plasmodium falciparum | IC50 | = | 365.0 | nM | 6.44 | Inhibition of Plasmodium falciparum T9/94 mutant | 10893311 |
| Influenza B virus | EC50 | = | 29000.0 | nM | 4.54 | Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... | 28477572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893311 | 10.1021/jm0009181 | Bifunctional dihydrofolate reductase-thymidylate synthase | 6 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Unchecked | 3 |
| 10893311 | 10.1021/jm0009181 | Plasmodium falciparum | 2 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Influenza A virus | 2 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | MDCK | 2 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Coxsackievirus B4 | 2 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Influenza B virus | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Vesicular stomatitis virus | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | HeLa | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Human respirovirus 3 | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Mammalian orthoreovirus 1 | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Sindbis virus | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Punta Toro virus | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Yellow fever virus | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Vero | 1 |
| 28477572 | 10.1016/j.ejmech.2017.04.070 | Respiratory syncytial virus | 1 |
Data from ChEMBL 36 via Core Engine