Compound Detail
CHEMBL4790231
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Nc1cc([C@H](CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2nn[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL4790231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBWRTBUYSVKILQ-BQEUZBSESA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
5.09
ALogP
5
HBA
3
HBD
92.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 9.0 | 7.41 | 1.0 | 3 |
| Unchecked CHEMBL612545 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Eosinophil peroxidase CHEMBL2438 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1100.0 | 10^3/M.s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins f... | 33811992 |
| Myeloperoxidase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM ... | 33007547 |
| Unchecked | Kd | = | 5.0 | nM | 8.3 | Binding affinity to human neutrophil MPO delta (1-95) measured for 5 mins by SPR... | 33007547 |
| Eosinophil peroxidase | IC50 | = | 360.0 | nM | 6.44 | Inhibition of human EPX bromination activity using tyrosine as substrate by meas... | 33007547 |
| Myeloperoxidase | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of PMA-induced MPO in human Neutrophil incubated for 3 mins by lumino... | 33007547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007547 | 10.1016/j.bmc.2020.115723 | Unchecked | 3 |
| 33007547 | 10.1016/j.bmc.2020.115723 | ADMET | 3 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Myeloperoxidase | 2 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Lactoperoxidase | 1 |
| 33007547 | 10.1016/j.bmc.2020.115723 | Eosinophil peroxidase | 1 |
| 33811992 | 10.1016/j.bmcl.2021.128010 | Myeloperoxidase | 1 |
Data from ChEMBL 36 via Core Engine