Compound Detail
CHEMBL5173580
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CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC4CCCCC4)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5173580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBKNETMCLLPBDY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
8.06
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | Kd | 7.9 | 7.9 | 12.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | Kd | = | 12.65 | nM | 7.9 | Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... | 36269639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine