Compound Detail
CHEMBL5183779
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CC(C)Oc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1C(F)(F)F.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5183779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGDSVJCKZKRYBF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5221922 |
| Active Moiety | CHEMBL5221922 |
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
4.87
ALogP
5
HBA
1
HBD
71.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.29 | 8.27 | 5.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 752.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2702.8 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 22.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1894.18 | nM | Rattus norvegicus |
| F | 35.9 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| Tmax | 0.8 | 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 | = | 5.09 | nM | 8.29 | Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 2... | 35077170 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 5.57 | nM | 8.25 | 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 | Mus musculus | 6 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Unchecked | 3 |
| 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 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine