Compound Detail
CHEMBL4855931
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Basic Information
| ChEMBL ID | CHEMBL4855931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDKWHSQKDBNTNC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.38
ALogP
6
HBA
2
HBD
98.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Myeloperoxidase CHEMBL2439 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Thyroid peroxidase CHEMBL1839 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 7.1 | nM | 8.15 | Time dependent inhibition of CYP3A4 (unknown origin) measured at 30 mins | 33811992 |
| Myeloperoxidase | IC50 | = | 85.0 | nM | 7.07 | Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins f... | 33811992 |
| Thyroid peroxidase | IC50 | = | 710.0 | nM | 6.15 | Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Tricho... | 33811992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33811992 | 10.1016/j.bmcl.2021.128010 | Cytochrome P450 3A4 | 2 |
| 33811992 | 10.1016/j.bmcl.2021.128010 | Myeloperoxidase | 1 |
| 33811992 | 10.1016/j.bmcl.2021.128010 | Thyroid peroxidase | 1 |
Data from ChEMBL 36 via Core Engine