Compound Detail
CHEMBL4588910
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 | CHEMBL4588910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPKWGSTVAQFAGZ-CQSZACIVSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
3.43
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.79
IC50 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | Ki | 8.79 | 7.2783 | 1.6 | 6 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 1.64 | nM | 8.79 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... | 27308944 |
| Dihydrofolate reductase | Ki | = | 16.53 | nM | 7.78 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... | 27308944 |
| Dihydrofolate reductase | Ki | = | 16.69 | nM | 7.78 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... | 27308944 |
| Dihydrofolate reductase | IC50 | = | 144.0 | nM | 6.84 | Enzyme Inhibition: Enzyme activity and inhibition assays were performed by monit... | - |
| Dihydrofolate reductase | Ki | = | 269.6 | nM | 6.57 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... | 27308944 |
| Dihydrofolate reductase | Ki | = | 417.9 | nM | 6.38 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... | 27308944 |
| Dihydrofolate reductase | Ki | = | 422.3 | nM | 6.37 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... | 27308944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27308944 | 10.1021/acs.jmedchem.6b00688 | Staphylococcus aureus | 12 |
| 27308944 | 10.1021/acs.jmedchem.6b00688 | Dihydrofolate reductase | 6 |
| 27308944 | 10.1021/acs.jmedchem.6b00688 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine