Compound Detail
CHEMBL5204900
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O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
Basic Information
| ChEMBL ID | CHEMBL5204900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTPMKFXZAUAECV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
590.0
MW (Da)
6.28
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 7.92 | 7.92 | 12.1 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.84 | 7.84 | 14.5 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 7.45 | 7.45 | 35.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.02 | 6.02 | 947.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 109.0 | mL.min-1.g-1 | Mus musculus |
| CL | 56.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.2 | hr | Homo sapiens |
| T1/2 | 0.1 | hr | Mus musculus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 ... | 35271276 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 12.1 | nM | 7.92 | Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 ... | 35271276 |
| Acetylcholinesterase | IC50 | = | 14.5 | nM | 7.84 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 35271276 |
| Acetylcholinesterase | IC50 | = | 35.4 | nM | 7.45 | Inhibition of recombinant mouse AChE using acetylthiocholine iodide as substrate... | 35271276 |
| Cholinesterase | IC50 | = | 947.0 | nM | 6.02 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 35271276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35271276 | 10.1021/acs.jmedchem.1c02150 | ADMET | 10 |
| 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 |
| 35271276 | 10.1021/acs.jmedchem.1c02150 | No relevant target | 1 |
| 35271276 | 10.1021/acs.jmedchem.1c02150 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine