Compound Detail
CHEMBL3953069
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 | CHEMBL3953069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYBKNWXCJMWHIP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
339.2
MW (Da)
2.27
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.86 | 7.86 | 13.8 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.12 | 7.08 | 75.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13.8 | nM | 7.86 | TBD: TBD | - |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 prein... | 27994750 |
| Dihydrofolate reductase | IC50 | = | 75.9 | nM | 7.12 | TBD: TBD | - |
| Dihydrofolate reductase | IC50 | = | 92.0 | nM | 7.04 | Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated ... | 27994750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994750 | 10.1021/acsmedchemlett.6b00328 | Dihydrofolate reductase | 1 |
| 27994750 | 10.1021/acsmedchemlett.6b00328 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 27994750 | 10.1021/acsmedchemlett.6b00328 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine