Compound Detail
CHEMBL4081077
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Basic Information
| ChEMBL ID | CHEMBL4081077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGYWCAYZXMXQQT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.3
MW (Da)
4.62
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 ... | 28235702 |
| Jurkat | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human Jurkat T cells assessed as DNA content ... | 28235702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28235702 | 10.1016/j.ejmech.2017.02.017 | Jurkat | 2 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | Dihydrofolate reductase | 1 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine