Compound Detail
CHEMBL3922179
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3922179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUIKTBLZSPQGCP-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
3.77
ALogP
7
HBA
2
HBD
89.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.96 | 8.8 | 1.1 | 3 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 6.87 | 6.87 | 135.9 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 5.49 | 5.49 | 3250.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 21.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.1 | nM | 8.96 | S1P1 assay: The method involves contacting the receptor with a suitable concentr... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.259 | nM | 8.9 | Agonist activity at human S1PR1 expressed in CHO cells coexpressing CRE-beta-lac... | 36758307 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 2.88 | nM | 8.54 | Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 135.94 | nM | 6.87 | Agonist activity at human S1P5 expressed in bla TANGO U2OS cells assessed as inh... | - |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 3250.0 | nM | 5.49 | Agonist activity at human S1P4 expressed in bla TANGO U2OS cells assessed as inh... | - |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 4300.0 | nM | 5.37 | Agonist activity at human S1P3 Galpha5 expressed in NFAT-bla HEK293T cells asses... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30409535 | 10.1016/j.bmcl.2018.10.042 | Mus musculus | 6 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30409535 | 10.1016/j.bmcl.2018.10.042 | Unchecked | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 36758307 | 10.1016/j.ejmech.2023.115182 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine