Compound Detail
CHEMBL1097801
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Basic Information
| ChEMBL ID | CHEMBL1097801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFKSDHXJUBVRQG-IECUCWQJSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
3.94
ALogP
5
HBA
1
HBD
62.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.02 | 7.02 | 95.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 6.94 | 6.94 | 114.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 12.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | - | - | Canis lupus familiaris |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Canis lupus familiaris |
| CL | 4.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 1304.61 | nM | Rattus norvegicus |
| F | 72.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | 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 | = | 95.0 | nM | 7.02 | Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GT... | 20446681 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 114.0 | nM | 6.94 | Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GT... | 20446681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20446681 | 10.1021/jm100181s | Rattus norvegicus | 5 |
| 20446681 | 10.1021/jm100181s | Liver microsomes | 2 |
| 20446681 | 10.1021/jm100181s | ADMET | 2 |
| 20446681 | 10.1021/jm100181s | Hepatocyte | 1 |
| 20446681 | 10.1021/jm100181s | Sphingosine 1-phosphate receptor 3 | 1 |
| 20446681 | 10.1021/jm100181s | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine