Compound Detail
CHEMBL3794064
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O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL3794064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRPYZEWVBYBTJC-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
4.59
ALogP
7
HBA
1
HBD
105.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 9.57
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.57 | 9.39 | 0.3 | 4 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.8 | 5.8 | 1600.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 117602.5 | ng.hr.mL-1 | Mus musculus |
| AUC | 20698.04 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11760.25 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 5174.51 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 0.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.3 | % | Mus musculus |
| CL | 1.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.4 | % | Rattus norvegicus |
| CL | 5.2 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 12.0 | % | Macaca fascicularis |
| CL | 1.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.2 | % | Canis lupus familiaris |
| Cmax | 31000.0 | nM | Mus musculus |
| Cmax | 3900.0 | nM | Rattus norvegicus |
| Cmax | 4000.0 | nM | Macaca fascicularis |
| Cmax | 1300.0 | nM | Canis lupus familiaris |
| F | 71.0 | % | Mus musculus |
| F | 52.0 | % | Rattus norvegicus |
| F | 70.0 | % | Macaca fascicularis |
| F | 45.0 | % | Canis lupus familiaris |
| MRT | 14.0 | hr | Mus musculus |
| MRT | 14.0 | hr | Rattus norvegicus |
| MRT | 2.2 | hr | Macaca fascicularis |
| MRT | 8.9 | hr | Canis lupus familiaris |
| T1/2 | 9.8 | hr | Mus musculus |
| T1/2 | 10.0 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Macaca fascicularis |
| T1/2 | 7.4 | hr | Canis lupus familiaris |
| Tmax | 3.0 | hr | Mus musculus |
| Tmax | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine