Compound Detail
CHEMBL3618201
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O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3618201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZFBUIYFAFMDBM-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names
Molecular Properties
560.5
MW (Da)
6.76
ALogP
5
HBA
3
HBD
108.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL3616360 | IC50 | 8.48 | 8.48 | 3.3 | 2 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.21 | 7.75 | 6.2 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 40.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 19.62 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 3.3 | nM | 8.48 | Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by... | 26384288 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 3.3 | nM | 8.48 | Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the h... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 6.2 | nM | 8.21 | Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level ... | 26384288 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 6.2 | nM | 8.21 | Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the h... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 6.2 | nM | 8.21 | Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells ass... | 26794040 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 430.0 | nM | 6.37 | Displacement of [33P]S1P from human S1P2 expressed in CHO-K1 cells by scintillat... | 26384288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Sphingosine 1-phosphate receptor 2 | 3 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Liver microsome | 2 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Rattus norvegicus | 2 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Caco-2 | 2 |
| 26794040 | 10.1016/j.bmcl.2016.01.031 | Rattus norvegicus | 2 |
| 26794040 | 10.1016/j.bmcl.2016.01.031 | Liver microsome | 2 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Unchecked | 1 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Hepatocyte | 1 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Sphingosine 1-phosphate receptor 1 | 1 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Sphingosine 1-phosphate receptor 3 | 1 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Sphingosine 1-phosphate receptor 4 | 1 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Sphingosine 1-phosphate receptor 5 | 1 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | No relevant target | 1 |
| 26384288 | 10.1016/j.bmcl.2015.09.022 | Homo sapiens | 1 |
| 26794040 | 10.1016/j.bmcl.2016.01.031 | Sphingosine 1-phosphate receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine