Compound Detail
CHEMBL4072132
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Basic Information
| ChEMBL ID | CHEMBL4072132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNLHFGXIUJNDAF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
4.39
ALogP
6
HBA
2
HBD
90.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| m7GpppX diphosphatase CHEMBL1949488 | IC50 | 10.16 | 9.27 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 157.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6762.0 | ng.hr.mL-1 | Mus musculus |
| CL | 250.0 | 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 | = | 0.069 | nM | 10.16 | Inhibition of human DcpS assessed as increase in SMN2 promoter activity | 28257199 |
| m7GpppX diphosphatase | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human DcpS | 27490705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27490705 | 10.1021/acs.jmedchem.6b00670 | ADMET | 6 |
| 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 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 28257199 | 10.1021/acs.jmedchem.7b00124 | m7GpppX diphosphatase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 27490705 | 10.1021/acs.jmedchem.6b00670 | m7GpppX diphosphatase | 1 |
| 27490705 | 10.1021/acs.jmedchem.6b00670 | Unchecked | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine