Compound Detail
CHEMBL5646914
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O=c1[nH]c(=S)n(Cc2ccccc2[C@H]2C[C@@H](C(F)(F)F)CCN2)c2cc[nH]c12
Basic Information
| ChEMBL ID | CHEMBL5646914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYGXVUSKKVTHSX-GXTWGEPZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
4.04
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human MPO using H2O2 as substrate measured after 15 mins by chemil... | 38746891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38746891 | 10.1021/acsmedchemlett.4c00133 | Myeloperoxidase | 1 |
Data from ChEMBL 36 via Core Engine