Compound Detail
CHEMBL5197968
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 | CHEMBL5197968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JABFRGYJMKKWKF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
3.48
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.9
Kd 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 8.9 | 8.6 | 1.3 | 2 |
| Myeloperoxidase CHEMBL2439 | Kd | 6.2 | 6.2 | 631.0 | 1 |
| Thyroid peroxidase CHEMBL1839 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 1.259 | nM | 8.9 | Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by... | 36005476 |
| Myeloperoxidase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by... | 36005476 |
| Myeloperoxidase | Kd | = | 630.96 | nM | 6.2 | Displacement of benzhydroxamic acid from native state MPO (unknown origin) by 1D... | 36005476 |
| Thyroid peroxidase | IC50 | = | 1390.0 | nM | 5.86 | Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus... | 36005476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Myeloperoxidase | 5 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | ADMET | 4 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | No relevant target | 2 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Thyroid peroxidase | 1 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine