Compound Detail
CHEMBL3194273
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Basic Information
| ChEMBL ID | CHEMBL3194273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQEPAPNDTBMXHG-WOJGMQOQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
3.14
ALogP
5
HBA
1
HBD
53.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.95
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Luciferin 4-monooxygenase CHEMBL5567 | EC50 | 5.95 | 5.95 | 1115.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.63 | 5.63 | 2365.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human MPO | 28197313 |
| Luciferin 4-monooxygenase | EC50 | = | 1115.0 | nM | 5.95 | PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... | - |
| Unchecked | EC50 | = | 2365.0 | nM | 5.63 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28197313 | 10.1021/acsmedchemlett.6b00417 | Myeloperoxidase | 7 |
| 28197313 | 10.1021/acsmedchemlett.6b00417 | Rattus norvegicus | 3 |
Data from ChEMBL 36 via Core Engine