Compound Detail
CHEMBL268354
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Basic Information
| ChEMBL ID | CHEMBL268354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XELRMPRLCPFTBH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
160.2
MW (Da)
0.79
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| m7GpppX diphosphatase CHEMBL1949488 | IC50 | 6.85 | 6.85 | 142.6 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.66 | 4.66 | 21877.6 | 1 |
| Nucleic Acid CHEMBL345 | IC50 | 3.4 | 3.4 | 400000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| m7GpppX diphosphatase | IC50 | = | 142.58 | nM | 6.85 | Inhibition of human DcpS assessed as increase in SMN2 promoter activity | 28257199 |
| Dihydrofolate reductase | IC50 | = | 21877.62 | nM | 4.66 | Inhibitory activity against dihydrofolate reductase of rat liver | 7277385 |
| Nucleic Acid | IC50 | = | 400000.0 | nM | 3.4 | Binding affinity to HIV-1 TAR RNA by Tat-TAR fluorimetric competition assay | 25466178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2404122 | 10.1021/jm00163a067 | Dihydrofolate reductase | 3 |
| 2404122 | 10.1021/jm00163a067 | No relevant target | 2 |
| 27190601 | 10.1021/acsmedchemlett.6b00039 | Amyloid-beta precursor protein | 2 |
| 2404122 | 10.1021/jm00163a067 | Staphylococcus aureus | 1 |
| 2404122 | 10.1021/jm00163a067 | Escherichia coli | 1 |
| 6864738 | 10.1021/jm00361a012 | Dihydrofolate reductase | 1 |
| 7277385 | 10.1021/jm00139a009 | Dihydrofolate reductase | 1 |
| 22448770 | 10.1021/jm2015952 | dengue virus type 2 | 1 |
| 22448770 | 10.1021/jm2015952 | ADMET | 1 |
| 1271401 | 10.1021/jm00227a006 | Dihydrofolate reductase | 1 |
| 25466178 | 10.1016/j.bmcl.2014.11.004 | Nucleic Acid | 1 |
| 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