Compound Detail
CHEMBL4208055
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Basic Information
| ChEMBL ID | CHEMBL4208055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMTGGSUJFBSXQA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301752 |
| Active Moiety | CHEMBL4301752 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
3.29
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.3 | uL/min | Homo sapiens |
| T1/2 | 2.783 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at human S1P5 receptor expressed in CHO cells assessed as incre... | 29254642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29254642 | 10.1016/j.bmcl.2017.12.018 | ADMET | 2 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | Unchecked | 2 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | Sphingosine 1-phosphate receptor 3 | 1 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | Sphingosine 1-phosphate receptor 1 | 1 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | Sphingosine 1-phosphate receptor 5 | 1 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine