Compound Detail
CHEMBL3827086
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 | CHEMBL3827086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUUCGSVEZHLUSR-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.17
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.67
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| Dihydrofolate reductase CHEMBL1681620 | Ki | 7.27 | 7.27 | 53.5 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.8 | 5.8 | 1577.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 5.6 | 5.6 | 2494.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 2.12 | nM | 8.67 | Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL... | 27437079 |
| Dihydrofolate reductase | Ki | = | 53.47 | nM | 7.27 | Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia co... | 27437079 |
| Dihydrofolate reductase | IC50 | = | 1577.0 | nM | 5.8 | Enzyme Inhibition: Enzyme activity and inhibition assays were performed by monit... | - |
| Dihydrofolate reductase | Ki | = | 2494.9 | nM | 5.6 | Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation us... | 27437079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27437079 | 10.1021/acsmedchemlett.6b00120 | Escherichia coli | 6 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | Dihydrofolate reductase | 3 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | ADMET | 2 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | Staphylococcus aureus | 1 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | HepG2 | 1 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine