Compound Detail
CHEMBL5200638
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5200638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMNQNGTVFNOHLD-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
1.97
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Kd 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 7.5 | 7.5 | 31.6 | 2 |
| Thyroid peroxidase CHEMBL1839 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| Myeloperoxidase CHEMBL2439 | Kd | 4.7 | 4.7 | 19952.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by... | 36005476 |
| Myeloperoxidase | IC50 | = | 31.62 | nM | 7.5 | Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by... | 36005476 |
| Thyroid peroxidase | IC50 | = | 590.0 | nM | 6.23 | Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus... | 36005476 |
| Myeloperoxidase | Kd | = | 19952.62 | nM | 4.7 | Displacement of benzhydroxamic acid from native state MPO (unknown origin) by 1D... | 36005476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Myeloperoxidase | 5 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Thyroid peroxidase | 1 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine