Compound Detail
CHEMBL250231
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Basic Information
| ChEMBL ID | CHEMBL250231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPEAWFARHPCLQT-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
300.8
MW (Da)
3.03
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
EC50 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| m7GpppX diphosphatase CHEMBL1949488 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.11 | 7.11 | 78.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| m7GpppX diphosphatase | IC50 | = | 2.89 | nM | 8.54 | Inhibition of human DcpS assessed as increase in SMN2 promoter activity | 28257199 |
| Unchecked | EC50 | = | 78.0 | nM | 7.11 | Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-l... | 18205293 |
| Dihydrofolate reductase | IC50 | = | 98000.0 | nM | 4.01 | Inhibition of human recombinant DHFR | 18205293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18205293 | 10.1021/jm061475p | ADMET | 4 |
| 18205293 | 10.1021/jm061475p | Fibroblast | 3 |
| 18205293 | 10.1021/jm061475p | Unchecked | 2 |
| 18205293 | 10.1021/jm061475p | Dihydrofolate reductase | 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