Compound Detail
CHEMBL66077
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL66077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGJICLLGFIVHNE-UHFFFAOYSA-N |
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
226.2
MW (Da)
1.18
ALogP
5
HBA
3
HBD
106.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.55
Kd 1 meas. best 4.09
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 4.55 | 4.55 | 28000.0 | 3 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.22 | 4.22 | 59900.0 | 3 |
| Venus kinase receptor 2 CHEMBL5169215 | Kd | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of Toxoplasma gondii dihydrofolate reductase | 9301665 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay | 20117005 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 28183.83 | nM | 4.55 | Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay | 20117005 |
| Dihydrofolate reductase | IC50 | = | 59900.0 | nM | 4.22 | Inhibition of rat liver dihydrofolate reductase | 9301665 |
| Dihydrofolate reductase | IC50 | = | 59900.0 | nM | 4.22 | Inhibition of rat liver DHFR by spectrophotometric assay | 20117005 |
| Dihydrofolate reductase | IC50 | = | 60255.96 | nM | 4.22 | Inhibition of rat liver DHFR by spectrophotometric assay | 20117005 |
| Venus kinase receptor 2 | Kd | = | 82000.0 | nM | 4.09 | Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 ... | 36385939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301665 | 10.1021/jm970271t | Dihydrofolate reductase | 2 |
| 2165159 | 10.1021/jm00170a005 | Phosphatidylinositol 4-kinase, PI4K | 2 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Dihydrofolate reductase | 2 |
| 9301665 | 10.1021/jm970271t | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9301665 | 10.1021/jm970271t | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 9301665 | 10.1021/jm970271t | Dihydrofolate reductase; T. gondii vs rat | 1 |
| - | 10.6019/CHEMBL3988181 | Unchecked | 1 |
| 36385939 | 10.1021/acsmedchemlett.2c00248 | Venus kinase receptor 2 | 1 |
| 36385939 | 10.1021/acsmedchemlett.2c00248 | Schistosoma mansoni | 1 |
Data from ChEMBL 36 via Core Engine