Compound Detail
CHEMBL1630742
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Basic Information
| ChEMBL ID | CHEMBL1630742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBOWZEQKUVRLJV-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
2.98
ALogP
1
HBA
2
HBD
41.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 8.3 | 8.2333 | 5.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 74.13 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system | 21090682 |
| Myeloperoxidase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine ... | 28671460 |
| Myeloperoxidase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant MPO mediated taurine chlorination by microplate reader... | 21090682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21090682 | 10.1021/jm1009988 | Myeloperoxidase | 4 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Myeloperoxidase | 1 |
Data from ChEMBL 36 via Core Engine