Compound Detail
CHEMBL5200777
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Basic Information
| ChEMBL ID | CHEMBL5200777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDIJXZRZPRIWQQ-LRFGSCOBSA-N |
| Parent Compound | CHEMBL5222564 |
| Active Moiety | CHEMBL5222564 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
412.3
MW (Da)
3.80
ALogP
6
HBA
2
HBD
88.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.81 | 7.81 | 15.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 15.4 | nM | 7.81 | Inhibition of S1PR1 (unknown origin) | 34905377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34905377 | 10.1021/acs.jmedchem.1c01571 | Sphingosine 1-phosphate receptor 1 | 1 |
| 34905377 | 10.1021/acs.jmedchem.1c01571 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine