Compound Detail
CHEMBL378061
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CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@@H](CC(=O)O)CN4)cc3)no2)cc1
Basic Information
| ChEMBL ID | CHEMBL378061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOAHOEVWZUKZMM-LAUBAEHRSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
4.73
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 10.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 7.9 | nM | 8.1 | Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 140.0 | nM | 6.85 | Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 160.0 | nM | 6.8 | Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 1500.0 | nM | 5.82 | Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells | 16621543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Rattus norvegicus | 4 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | PBL | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 5 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 4 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 3 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 2 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine