Compound Detail
CHEMBL4782854
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O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2snc(-c3ccccc3)c2C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL4782854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWDLDXVVKDXBAK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
5.77
ALogP
6
HBA
1
HBD
79.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.24 | 9.24 | 0.6 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.58 | nM | 9.24 | Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimu... | 27726358 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 4600.0 | nM | 5.34 | Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimu... | 27726358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726358 | 10.1021/acs.jmedchem.6b01099 | ADMET | 3 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | Rattus norvegicus | 2 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | Sphingosine 1-phosphate receptor 1 | 1 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | Sphingosine 1-phosphate receptor 3 | 1 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine