Compound Detail
CHEMBL4105330
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Basic Information
| ChEMBL ID | CHEMBL4105330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCKLLJALHASQDA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
369.3
MW (Da)
3.72
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 ... | 28235702 |
| Jurkat | IC50 | = | 1040.0 | nM | 5.98 | Antiproliferative activity against human Jurkat T cells assessed as DNA content ... | 28235702 |
| PBMC | IC50 | = | 6200.0 | nM | 5.21 | Immunosuppressive activity against human PBMC assessed as inhibition of PHA-stim... | 28235702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28235702 | 10.1016/j.ejmech.2017.02.017 | Jurkat | 3 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | Dihydrofolate reductase | 1 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | PBMC | 1 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | No relevant target | 1 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | ADMET | 1 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine