Compound Detail
CHEMBL4762613
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Basic Information
| ChEMBL ID | CHEMBL4762613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWKSEIHXZRSETR-BULFRSBZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
4.84
ALogP
3
HBA
3
HBD
92.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | EC50 | = | 35.0 | nM | 7.46 | Induction of lymphopenia in orally dosed Balb/c mouse assessed as reduction of c... | 28002964 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 60.0 | nM | 7.22 | Agonist activity at human S1P1 in HLE cell membranes incubated for 45 mins by sc... | 28002964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28002964 | 10.1021/acs.jmedchem.6b01433 | Sphingosine 1-phosphate receptor 1 | 2 |
| 28002964 | 10.1021/acs.jmedchem.6b01433 | Sphingosine 1-phosphate receptor 3 | 2 |
| 28002964 | 10.1021/acs.jmedchem.6b01433 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine