Compound Detail
CHEMBL4448752
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O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4448752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEQLVIFRZVZQOA-RBUKOAKNSA-N |
5
Targets
5
Activities
1
Assay Types
24
PK Parameters
6
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
4.91
ALogP
8
HBA
2
HBD
125.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 9.04 | 9.04 | 0.9 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 8.96 | 8.96 | 1.1 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.46 | 8.46 | 3.5 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.03 | 5.03 | 9400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 191313.38 | ng.hr.mL-1 | Mus musculus |
| AUC | 31709.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8984.33 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 687.04 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 100.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1700.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 700.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 1400.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 45000.0 | nM | Mus musculus |
| Cmax | 5300.0 | nM | Rattus norvegicus |
| Cmax | 1100.0 | nM | Macaca fascicularis |
| Cmax | 840.0 | nM | Canis lupus familiaris |
| F | 66.0 | % | Mus musculus |
| F | 76.0 | % | Rattus norvegicus |
| F | 88.0 | % | Macaca fascicularis |
| F | 74.0 | % | Canis lupus familiaris |
| T1/2 | 15.0 | hr | Mus musculus |
| T1/2 | 9.0 | hr | Rattus norvegicus |
| T1/2 | 33.0 | hr | Macaca fascicularis |
| T1/2 | 12.0 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 3.3 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Macaca fascicularis |
| Tmax | 0.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 0.92 | nM | 9.04 | Agonist activity at S1P4 receptor (unknown origin) measured after 45 mins by [35... | 27309907 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 1.1 | nM | 8.96 | Agonist activity at S1P5 receptor (unknown origin) measured after 45 mins by [35... | 27309907 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 3.5 | nM | 8.46 | Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured... | 27309907 |
| Rattus norvegicus | EC50 | = | 19.0 | nM | 7.72 | Reduction in blood lymphocytes in po dosed Lewis rat measured after 24 hrs | 27309907 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 9400.0 | nM | 5.03 | Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing ... | 27309907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27309907 | 10.1021/acs.jmedchem.6b00373 | ADMET | 42 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Rattus norvegicus | 5 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Sphingosine 1-phosphate receptor 1 | 2 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Sphingosine 1-phosphate receptor 3 | 2 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Sphingosine 1-phosphate receptor 4 | 2 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Sphingosine 1-phosphate receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine