Compound Detail
CHEMBL1470979
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CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CC1
Basic Information
| ChEMBL ID | CHEMBL1470979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APVKJTYNBUKNKK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
4.45
ALogP
7
HBA
1
HBD
91.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 6.06 | 5.835 | 873.0 | 2 |
| COUP transcription factor 2 CHEMBL1961790 | IC50 | 5.25 | 5.25 | 5657.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 873.0 | nM | 6.06 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 2467.0 | nM | 5.61 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
| COUP transcription factor 2 | IC50 | = | 5657.0 | nM | 5.25 | PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... | - |
Data from ChEMBL 36 via Core Engine