Compound Detail
CHEMBL398675
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL398675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDOZVUCGLAHVQR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
2.65
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 9.72
EC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| m7GpppX diphosphatase CHEMBL1949488 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| m7GpppX diphosphatase | IC50 | = | 0.19 | nM | 9.72 | Inhibition of human DcpS assessed as increase in SMN2 promoter activity | 28257199 |
| Unchecked | EC50 | = | 14.0 | nM | 7.85 | Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-l... | 18205293 |
| Dihydrofolate reductase | IC50 | = | 630.0 | nM | 6.2 | Inhibition of DHFR (unknown origin) | 28257199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18205293 | 10.1021/jm061475p | Unchecked | 2 |
| 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