Compound Detail
CHEMBL4530093
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Basic Information
| ChEMBL ID | CHEMBL4530093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGPKPCJHHWZBLN-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
241.2
MW (Da)
1.51
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 7.44 | 7.37 | 36.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2653.75 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 100.0 | hr | - |
| T1/2 | 100.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as subst... | 30613322 |
| Myeloperoxidase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye base... | 33007547 |
| Myeloperoxidase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human PMN leukocytes MPO chlorination activity using H2O2 as subst... | 30613322 |
| Myeloperoxidase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM ... | 33007547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613322 | 10.1021/acsmedchemlett.8b00308 | Myeloperoxidase | 2 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Myeloperoxidase | 2 |
| 30613322 | 10.1021/acsmedchemlett.8b00308 | Methylated-DNA--protein-cysteine methyltransferase | 1 |
| 30613322 | 10.1021/acsmedchemlett.8b00308 | ADMET | 1 |
| 30613322 | 10.1021/acsmedchemlett.8b00308 | No relevant target | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Methylated-DNA--protein-cysteine methyltransferase | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine