Compound Detail
CHEMBL4762281
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Basic Information
| ChEMBL ID | CHEMBL4762281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AECBIQFXACFWEM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
226.2
MW (Da)
0.92
ALogP
5
HBA
2
HBD
93.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 6.96 | 6.665 | 110.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 16.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM ... | 33007547 |
| Myeloperoxidase | IC50 | = | 428.0 | nM | 6.37 | Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye base... | 33007547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007547 | 10.1016/j.bmc.2020.115723 | Myeloperoxidase | 2 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Methylated-DNA--protein-cysteine methyltransferase | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Unchecked | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine