Compound Detail
CHEMBL3703203
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CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3703203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBTKFRQXHPGCLC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
7.18
ALogP
5
HBA
3
HBD
108.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.64 | 8.64 | 2.3 | 2 |
| Sphingosine 1-phosphate receptor 2 CHEMBL3616360 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 390.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 155.85 | 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 | = | 2.3 | nM | 8.64 | Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the h... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 2.3 | nM | 8.64 | Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells ass... | 26794040 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 2.5 | nM | 8.6 | Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the h... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26794040 | 10.1016/j.bmcl.2016.01.031 | Rattus norvegicus | 2 |
| 26794040 | 10.1016/j.bmcl.2016.01.031 | Sphingosine 1-phosphate receptor 2 | 1 |
| 26794040 | 10.1016/j.bmcl.2016.01.031 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine