Compound Detail
CHEMBL3903201
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1nc(N(CC(C)(C)F)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3903201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACQYAZLJSNPFDC-RYUDHWBXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.4
MW (Da)
4.43
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene C4 synthase CHEMBL1743183 | IC50 | 9.61 | 9.2325 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene C4 synthase | IC50 | = | 0.248 | nM | 9.61 | In Vitro hLTC4 Synthase Enzyme Assay (Test B): In the assay, LTC4 synthase catal... | - |
| Leukotriene C4 synthase | IC50 | = | 0.248 | nM | 9.61 | In Vitro hLTC4 Synthase Enzyme Assay: In the assay, LTC4 synthase catalyses the ... | - |
| Leukotriene C4 synthase | IC50 | = | 0.25 | nM | 9.6 | Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X3... | 31415176 |
| Leukotriene C4 synthase | IC50 | = | 7.8 | nM | 8.11 | 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