Compound Detail
CHEMBL97830
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 | CHEMBL97830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDKJFRHBGYGOHD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
4.74
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Kd | 4.08 | 4.08 | 82550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Kd | = | 82550.0 | nM | 4.08 | 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 |
| 1895302 | 10.1021/jm00113a022 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine