Compound Detail
CHEMBL3910269
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CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CC(O)C3)no2)cc1C#N
Basic Information
| ChEMBL ID | CHEMBL3910269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKRZAGCYDFJIFC-OAQYLSRUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.44
ALogP
7
HBA
2
HBD
124.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.12 | 7.12 | 76.1 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 6.13 | 6.13 | 739.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.1 | nM | 10.0 | Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 76.11 | nM | 7.12 | Agonist activity at human S1P5 expressed in bla TANGO U2OS cells assessed as inh... | - |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 739.0 | nM | 6.13 | Agonist activity at human S1P4 expressed in bla TANGO U2OS cells assessed as inh... | - |
Data from ChEMBL 36 via Core Engine