Compound Detail
CHEMBL4740830
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Nc1cc([C@H](CCN(CCF)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2nn[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL4740830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNYMUUQLIGPEDY-URCVZGBWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.77
ALogP
5
HBA
2
HBD
83.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 5.0 | nM | 8.3 | 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 |
Data from ChEMBL 36 via Core Engine