Compound Detail
CHEMBL4456770
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COc1nc(C(=O)[C@@H]2C[C@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(Cl)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4456770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDLXCVVUOUQRRH-IAGOWNOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.9
MW (Da)
4.74
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene C4 synthase CHEMBL1743183 | IC50 | 7.81 | 7.81 | 15.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene C4 synthase | IC50 | = | 15.5 | nM | 7.81 | Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X3... | 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