Compound Detail
CHEMBL1818125
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Basic Information
| ChEMBL ID | CHEMBL1818125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMYSHQIRGNMQPJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
3.65
ALogP
5
HBA
3
HBD
102.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.09 | 10.09 | 0.1 | 1 |
| Dihydrofolate reductase CHEMBL1681620 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.61 | 6.61 | 245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.082 | nM | 10.09 | Inhibition of Haemophilus influenzae DHFR assessed as oxidation of NADPH using d... | 21831637 |
| Dihydrofolate reductase | Ki | = | 0.61 | nM | 9.21 | Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using di... | 21831637 |
| Dihydrofolate reductase | Ki | = | 245.0 | nM | 6.61 | Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as s... | 21831637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21831637 | 10.1016/j.bmcl.2011.07.059 | Unchecked | 2 |
| 21831637 | 10.1016/j.bmcl.2011.07.059 | Dihydrofolate reductase | 2 |
| 21831637 | 10.1016/j.bmcl.2011.07.059 | Staphylococcus aureus | 2 |
| 21831637 | 10.1016/j.bmcl.2011.07.059 | Enterococcus faecalis | 1 |
| 21831637 | 10.1016/j.bmcl.2011.07.059 | Haemophilus influenzae | 1 |
| 21831637 | 10.1016/j.bmcl.2011.07.059 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine