Compound Detail
CHEMBL4208555
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O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
Basic Information
| ChEMBL ID | CHEMBL4208555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAEBEJVPSADOMC-HSZRJFAPSA-N |
10
Targets
15
Activities
2
Assay Types
6
PK Parameters
19
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
5.27
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.54
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 14 meas. best 9.15
Ki 1 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 9.15 | 8.03 | 0.7 | 3 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL1075310 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 6.6675 | 20.0 | 4 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.67 | 5.67 | 2164.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.5 | 5.5 | 3152.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.94 | 4.94 | 11405.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.93 | 4.93 | 11781.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.59 | 4.59 | 25700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
| Fu | 0.0011 | - | Homo sapiens |
| Fu | 0.0008 | - | Canis lupus familiaris |
| Fu | 0.00057 | - | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00387G | ADMET | 12 |
| - | 10.1039/C6MD00387G | Transient receptor potential cation channel subfamily A member 1 | 5 |
| - | 10.1039/C6MD00387G | Unchecked | 5 |
| - | 10.1039/C6MD00387G | Rattus norvegicus | 4 |
| - | 10.1039/C6MD00387G | No relevant target | 4 |
| - | 10.1039/C6MD00387G | Hepatocyte | 2 |
| - | 10.1039/C6MD00387G | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.1039/C6MD00387G | Salmonella typhimurium | 1 |
| - | 10.1039/C6MD00387G | Transient receptor potential cation channel subfamily M member 8 | 1 |
| - | 10.1039/C6MD00387G | Transient receptor potential cation channel subfamily V member 1 | 1 |
| - | 10.1039/C6MD00387G | Potassium voltage-gated channel subfamily A member 5 | 1 |
| - | 10.1039/C6MD00387G | Sodium channel protein type 5 subunit alpha | 1 |
| - | 10.1039/C6MD00387G | Potassium voltage-gated channel subfamily KQT member 1 | 1 |
| - | 10.1039/C6MD00387G | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C6MD00387G | Cytochrome P450 2C19 | 1 |
| - | 10.1039/C6MD00387G | Cytochrome P450 2C8 | 1 |
| - | 10.1039/C6MD00387G | Cytochrome P450 2C9 | 1 |
| - | 10.1039/C6MD00387G | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C6MD00387G | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine