Compound Detail
CHEMBL4068466
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Basic Information
| ChEMBL ID | CHEMBL4068466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLAXDTNWQAQFLU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
1.60
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| m7GpppX diphosphatase CHEMBL1949488 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| m7GpppX diphosphatase | IC50 | = | 1.77 | nM | 8.75 | Inhibition of human DcpS assessed as increase in SMN2 promoter activity | 28257199 |
| Dihydrofolate reductase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of DHFR (unknown origin) | 28257199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28257199 | 10.1021/acs.jmedchem.7b00124 | m7GpppX diphosphatase | 1 |
| 28257199 | 10.1021/acs.jmedchem.7b00124 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine