Compound Detail
CHEMBL5188116
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CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@@H](C1)C2
Basic Information
| ChEMBL ID | CHEMBL5188116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPHLBLQNXMWQOL-PKTZIBPZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
670.2
MW (Da)
8.18
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 7.84 | 7.84 | 14.5 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.75 | 6.75 | 179.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 ... | 35271276 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 14.5 | nM | 7.84 | Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 ... | 35271276 |
| Acetylcholinesterase | IC50 | = | 102.0 | nM | 6.99 | Inhibition of recombinant mouse AChE using acetylthiocholine iodide as substrate... | 35271276 |
| Cholinesterase | IC50 | = | 179.0 | nM | 6.75 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 35271276 |
| Acetylcholinesterase | IC50 | = | 1660.0 | nM | 5.78 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 35271276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35271276 | 10.1021/acs.jmedchem.1c02150 | Bifunctional epoxide hydrolase 2 | 2 |
| 35271276 | 10.1021/acs.jmedchem.1c02150 | Acetylcholinesterase | 2 |
| 35271276 | 10.1021/acs.jmedchem.1c02150 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine