Compound Detail
CHEMBL3828772
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Basic Information
| ChEMBL ID | CHEMBL3828772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHYITWBFECTSSJ-AWEZNQCLSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.73
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | Ki | 8.43 | 7.4433 | 3.7 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 3.74 | nM | 8.43 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... | 27308944 |
| Dihydrofolate reductase | Ki | = | 5.51 | nM | 8.26 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... | 27308944 |
| Dihydrofolate reductase | Ki | = | 11.83 | nM | 7.93 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... | 27308944 |
| Dihydrofolate reductase | Ki | = | 35.87 | nM | 7.45 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... | 27308944 |
| Dihydrofolate reductase | Ki | = | 295.3 | nM | 6.53 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... | 27308944 |
| Dihydrofolate reductase | Ki | = | 862.4 | nM | 6.06 | Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... | 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 |
Data from ChEMBL 36 via Core Engine