Compound Detail
CHEMBL5194177
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Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5194177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGQKJRQXCSGORT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
6.44
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.67 | 8.545 | 2.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 2.13 | nM | 8.67 | Binding affinity to recombinant human S1PR1 expressed in cell membrane | 34905377 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 3.8 | nM | 8.42 | In Vitro Binding Assay: Newly synthesized compounds were first evaluated for bin... | - |
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 | Unchecked | 1 |
| 34905377 | 10.1021/acs.jmedchem.1c01571 | ADMET | 1 |
| - | 10.6019/CHEMBL5441142 | Schistosoma mansoni | 1 |
Data from ChEMBL 36 via Core Engine