Compound Detail
CHEMBL5170826
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CC(C)Oc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1C(F)(F)F.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5170826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEQYOLZTLGVXCN-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5221180 |
| Active Moiety | CHEMBL5221180 |
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
4.26
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.08 | 8.98 | 0.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 377.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 258.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 43.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 156.37 | nM | Rattus norvegicus |
| F | 6.8 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| Tmax | 0.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.84 | nM | 9.08 | Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 2... | 35077170 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.31 | nM | 8.88 | Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K... | 35077170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35077170 | 10.1021/acs.jmedchem.1c01979 | ADMET | 11 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Sphingosine 1-phosphate receptor 1 | 2 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Sphingosine 1-phosphate receptor 3 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 1A2 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 2C19 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 2D6 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 2C9 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine