Compound Detail
CHEMBL2059521
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Basic Information
| ChEMBL ID | CHEMBL2059521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMPZZBONSVXGRC-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
6.71
ALogP
4
HBA
1
HBD
70.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.4
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0002 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 3.981 | nM | 8.4 | Agonist activity against S1P1 receptor by cell based FRET assay | 22500954 |
| Cytochrome P450 2C9 | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of CYP2C9 | 22500954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22500954 | 10.1021/jm2016107 | Nucleic Acid | 2 |
| 22500954 | 10.1021/jm2016107 | Sphingosine 1-phosphate receptor 1 | 1 |
| 22500954 | 10.1021/jm2016107 | Sphingosine 1-phosphate receptor 3 | 1 |
| 22500954 | 10.1021/jm2016107 | ADMET | 1 |
| 22500954 | 10.1021/jm2016107 | No relevant target | 1 |
| 22500954 | 10.1021/jm2016107 | Cytochrome P450 2C9 | 1 |
| 22500954 | 10.1021/jm2016107 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine