Compound Detail
CHEMBL4751166
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Basic Information
| ChEMBL ID | CHEMBL4751166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAEMUZZPYFQYFE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.29
ALogP
6
HBA
3
HBD
101.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| Thyroid peroxidase CHEMBL1839 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 9.3 | nM | 8.03 | Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM ... | 33007547 |
| Thyroid peroxidase | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of TPO (unknown origin) using 3-iodo tyrosine as substrate incubated ... | 33007547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007547 | 10.1016/j.bmc.2020.115723 | ADMET | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Myeloperoxidase | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Thyroid peroxidase | 1 |
Data from ChEMBL 36 via Core Engine