Compound Detail
CHEMBL1672558
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 | CHEMBL1672558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVXGVDIXINMAAL-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
5.35
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.64
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.64 | 7.51 | 22.8 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.85 | 5.85 | 1417.5 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.46 | 5.46 | 3470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 987000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.333 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 5.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 108765.62 | nM | Rattus norvegicus |
| F | 23.0 | % | Macaca fascicularis |
| F | 68.0 | % | Rattus norvegicus |
| Fu | 0.021 | - | Rattus norvegicus |
| MRT | 3.3 | hr | Macaca fascicularis |
| MRT | 10.0 | hr | Rattus norvegicus |
| T1/2 | 35.2 | hr | Macaca fascicularis |
| T1/2 | 7.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 22.76 | nM | 7.64 | GPCR PRESTO-Tango dose-response in agonist mode with target: S1PR1 | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 42.0 | nM | 7.38 | Agonist activity at human S1P1 receptor expressed in human U2OS cells co-express... | 24900287 |
| D(3) dopamine receptor | Ki | = | 1417.53 | nM | 5.85 | PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... | - |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 3470.0 | nM | 5.46 | Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing ... | 24900287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| 24900287 | 10.1021/ml100228m | Rattus norvegicus | 17 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 12 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| 24900287 | 10.1021/ml100228m | Cynomolgus monkey | 6 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| 24900287 | 10.1021/ml100228m | ADMET | 3 |
Data from ChEMBL 36 via Core Engine