Compound Detail
CHEMBL2057285
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CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
Basic Information
| ChEMBL ID | CHEMBL2057285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPVDZHXIOYMFOA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
5.84
ALogP
6
HBA
1
HBD
90.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 45.0 | % | Mus musculus |
| F | 50.0 | % | Rattus norvegicus |
| Fu | 0.0064 | - | Homo sapiens |
| T1/2 | 5.3 | hr | Mus musculus |
| T1/2 | 6.2 | 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 | = | 0.7943 | nM | 9.1 | Agonist activity against S1P1 receptor by cell based FRET assay | 22500954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22500954 | 10.1021/jm2016107 | Rattus norvegicus | 7 |
| 22500954 | 10.1021/jm2016107 | Mus musculus | 4 |
| 22500954 | 10.1021/jm2016107 | Nucleic Acid | 2 |
| 22500954 | 10.1021/jm2016107 | Unchecked | 1 |
| 22500954 | 10.1021/jm2016107 | No relevant target | 1 |
| 22500954 | 10.1021/jm2016107 | Cytochrome P450 2C9 | 1 |
| 22500954 | 10.1021/jm2016107 | Cytochrome P450 2C19 | 1 |
| 22500954 | 10.1021/jm2016107 | Cytochrome P450 2D6 | 1 |
| 22500954 | 10.1021/jm2016107 | Cytochrome P450 3A4 | 1 |
| 22500954 | 10.1021/jm2016107 | Cytochrome P450 1A2 | 1 |
| 22500954 | 10.1021/jm2016107 | Sphingosine 1-phosphate receptor 1 | 1 |
| 22500954 | 10.1021/jm2016107 | Sphingosine 1-phosphate receptor 3 | 1 |
| 22500954 | 10.1021/jm2016107 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine