Compound Detail
CHEMBL141781
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Basic Information
| ChEMBL ID | CHEMBL141781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTYBLHRJSJHVJV-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
1.82
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 100000.0 | nM | 4.0 | Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. | 8941396 |
| Dihydrofolate reductase | IC50 | = | 100000.0 | nM | 4.0 | Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. | 8941396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7277386 | 10.1021/jm00139a010 | Dihydrofolate reductase type 1 | 2 |
| 8941396 | 10.1021/jm960491r | Dihydrofolate reductase | 2 |
| 8941396 | 10.1021/jm960491r | No relevant target | 2 |
| 16750361 | 10.1016/j.bmcl.2006.05.047 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine