Compound Detail
CHEMBL104555
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Basic Information
| ChEMBL ID | CHEMBL104555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMKSLYUPVBFQGV-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
2.83
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2902 | IC50 | 6.19 | 6.005 | 650.0 | 2 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 5.41 | 4.995 | 3900.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 650.0 | nM | 6.19 | Tested for inhibitory activity against dihydrofolate reductase in Beef liver | 8230096 |
| Dihydrofolate reductase | IC50 | = | 1500.0 | nM | 5.82 | Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus ... | 8230096 |
| Dihydrofolate reductase | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of dihydrofolate reductase in Toxoplasma gondii. | 8230096 |
| CCRF-CEM | IC50 | = | 14000.0 | nM | 4.85 | Tested for cell growth inhibition in CCRF-CEM lymphoblasts | 8230096 |
| Dihydrofolate reductase | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of dihydrofolate reductase in pneumocystis carinii. | 8230096 |
| Dihydrofolate reductase | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of rat liver dihydrofolate reductase. | 8230096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230096 | 10.1021/jm00073a009 | Dihydrofolate reductase | 5 |
| 8230096 | 10.1021/jm00073a009 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine