Compound Detail
CHEMBL3633251
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Basic Information
| ChEMBL ID | CHEMBL3633251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNPAWFZGNQNYDZ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
1.58
ALogP
6
HBA
2
HBD
76.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | Ki | 6.82 | 6.82 | 151.4 | 1 |
| Myeloperoxidase CHEMBL2439 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 59.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 73.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 8.0 | % | Rattus norvegicus |
| F | 16.0 | % | Canis lupus familiaris |
| Fu | 0.5 | - | Homo sapiens |
| T1/2 | 0.25 | hr | Rattus norvegicus |
| T1/2 | 5.3 | hr | Canis lupus familiaris |
| T1/2 | 0.1433 | hr | Rattus norvegicus |
| T1/2 | 0.1867 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Homo sapiens |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Tmax | 1.17 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | Ki | = | 151.36 | nM | 6.82 | Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocy... | 26509551 |
| Myeloperoxidase | IC50 | = | 2000.0 | nM | 5.7 | Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs b... | 26509551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26509551 | 10.1021/acs.jmedchem.5b00963 | No relevant target | 6 |
| 26509551 | 10.1021/acs.jmedchem.5b00963 | Myeloperoxidase | 5 |
| 26509551 | 10.1021/acs.jmedchem.5b00963 | Rattus norvegicus | 5 |
| 26509551 | 10.1021/acs.jmedchem.5b00963 | Canis familiaris | 5 |
| 32097005 | 10.1021/acs.jmedchem.9b01840 | ADMET | 5 |
| 26509551 | 10.1021/acs.jmedchem.5b00963 | Thyroid peroxidase | 1 |
| 26509551 | 10.1021/acs.jmedchem.5b00963 | ADMET | 1 |
| 26509551 | 10.1021/acs.jmedchem.5b00963 | Plasma | 1 |
| 26509551 | 10.1021/acs.jmedchem.5b00963 | Liver microsome | 1 |
| 26509551 | 10.1021/acs.jmedchem.5b00963 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine