Compound Detail
CHEMBL589682
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Basic Information
| ChEMBL ID | CHEMBL589682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMLBYHDIBMBWJX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL597262 |
| Active Moiety | CHEMBL597262 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
260.4
MW (Da)
0.94
ALogP
6
HBA
2
HBD
83.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Kd | 4.73 | 4.73 | 18510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Kd | = | 18510.0 | nM | 4.73 | Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter ... | 26414808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26414808 | 10.1016/j.ejmech.2015.08.021 | Dihydrofolate reductase | 4 |
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine