Compound Detail
CHEMBL3899384
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Basic Information
| ChEMBL ID | CHEMBL3899384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGUXQKIWMYYPQI-SFHVURJKSA-N |
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
4.01
ALogP
6
HBA
1
HBD
98.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.72 | 9.66 | 0.2 | 2 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.35 | 7.35 | 44.5 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | EC50 | 5.11 | 5.11 | 7717.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 5.1 | 5.1 | 7866.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.05 | 5.05 | 8914.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 91.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.19 | nM | 9.72 | Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.2512 | nM | 9.6 | Modulation of S1PR1 (unknown origin) | 36758307 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 44.55 | nM | 7.35 | Agonist activity at human S1P5 expressed in bla TANGO U2OS cells assessed as inh... | - |
| Sphingosine 1-phosphate receptor 2 | EC50 | = | 7717.0 | nM | 5.11 | Agonist activity at human S1P2 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 7866.0 | nM | 5.1 | Agonist activity at human S1P4 expressed in bla TANGO U2OS cells assessed as inh... | - |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 8914.0 | nM | 5.05 | Agonist activity at human S1P3 Galpha5 expressed in NFAT-bla HEK293T cells asses... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36758307 | 10.1016/j.ejmech.2023.115182 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine