Compound Detail
CHEMBL1370773
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Basic Information
| ChEMBL ID | CHEMBL1370773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTQFEZKWSNPMLU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
1
Known Names
Molecular Properties
298.4
MW (Da)
2.76
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
EC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 6.3 | 6.3 | 500.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.62 | 4.62 | 23840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine p... | 22793255 |
| Myeloperoxidase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chl... | 27537923 |
| Unchecked | EC50 | = | 23840.0 | nM | 4.62 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22793255 | 10.1021/jm3007245 | Myeloperoxidase | 5 |
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Myeloperoxidase | 1 |
Data from ChEMBL 36 via Core Engine