Compound Detail
CHEMBL3787397
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Basic Information
| ChEMBL ID | CHEMBL3787397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKRVIIJGISKSDA-CALJPSDSSA-N |
| Parent Compound | CHEMBL3787778 |
| Active Moiety | CHEMBL3787778 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
2.77
ALogP
6
HBA
2
HBD
97.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 4.9 | 10100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as s... | 26994844 |
| Unchecked | IC50 | = | 10100.0 | nM | 5.0 | Inhibition of rat liver thioredoxin reductase after 60 mins by DTNB reduction as... | 26994844 |
| Unchecked | IC50 | = | 15700.0 | nM | 4.8 | Inhibition of rat liver thioredoxin reductase after 30 mins by DTNB reduction as... | 26994844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26994844 | 10.1016/j.ejmech.2016.03.002 | MCF7 | 2 |
| 26994844 | 10.1016/j.ejmech.2016.03.002 | NON-PROTEIN TARGET | 2 |
| 26994844 | 10.1016/j.ejmech.2016.03.002 | Unchecked | 2 |
| 26994844 | 10.1016/j.ejmech.2016.03.002 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine