Compound Detail
CHEMBL4442047
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COc1cc(N(CC2CC2)c2ccc(Cl)c(Cl)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4442047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFJUAXGKTCFEAG-GJZGRUSLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
435.3
MW (Da)
4.85
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene C4 synthase CHEMBL1743183 | IC50 | 8.31 | 7.935 | 4.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene C4 synthase | IC50 | = | 4.94 | nM | 8.31 | Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X3... | 31415176 |
| Leukotriene C4 synthase | IC50 | = | 27.7 | nM | 7.56 | Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of L... | 31415176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Leukotriene C4 synthase | 2 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | No relevant target | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine