Compound Detail
CHEMBL226954
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 | CHEMBL226954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBDTUXPOQMMIAC-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
364.3
MW (Da)
3.60
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Escherichia coli DHFR | 17552508 |
| Dihydrofolate reductase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human DHFR | 17552508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17552508 | 10.1021/jm070165j | Unchecked | 5 |
| 17552508 | 10.1021/jm070165j | Dihydrofolate reductase | 4 |
| 17552508 | 10.1021/jm070165j | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine