Compound Detail
CHEMBL3618200
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NS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3618200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZCDHQVZWHDWFG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
595.6
MW (Da)
5.71
ALogP
6
HBA
3
HBD
131.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL3616360 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Hepatocyte CHEMBL613690 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 5.8 | nM | 8.24 | Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by... | 26384288 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level ... | 26384288 |
| Hepatocyte | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human hepatocytes assessed as ATP level by luminescent assa... | 26384288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Sphingosine 1-phosphate receptor 2 | 2 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Liver microsome | 2 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Unchecked | 1 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine