Compound Detail
CHEMBL4061457
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Basic Information
| ChEMBL ID | CHEMBL4061457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQAAUHWZLOHBJA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
2.08
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| m7GpppX diphosphatase CHEMBL1949488 | IC50 | 9.57 | 9.57 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| m7GpppX diphosphatase | IC50 | = | 0.27 | nM | 9.57 | Inhibition of human DcpS assessed as increase in SMN2 promoter activity | 28257199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28257199 | 10.1021/acs.jmedchem.7b00124 | ADMET | 3 |
| 28257199 | 10.1021/acs.jmedchem.7b00124 | Unchecked | 3 |
| 28257199 | 10.1021/acs.jmedchem.7b00124 | Liver | 2 |
| 28257199 | 10.1021/acs.jmedchem.7b00124 | No relevant target | 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