Compound Detail
CHEMBL4776151
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Nc1cc([C@H](CCN[C@@H]2CC[C@@H](c3ccccc3)OC2)c2ccccc2)c2nn[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL4776151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBQKPMCSWFRWPE-SJBKTWHCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.97
ALogP
6
HBA
3
HBD
101.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 28.0 | nM | 7.55 | Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM ... | 33007547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007547 | 10.1016/j.bmc.2020.115723 | ADMET | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Myeloperoxidase | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Thyroid peroxidase | 1 |
Data from ChEMBL 36 via Core Engine