Compound Detail
CHEMBL1426792
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Basic Information
| ChEMBL ID | CHEMBL1426792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFKFQMKJUPIWAU-FYJGNVAPSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
4.20
ALogP
6
HBA
0
HBD
90.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
EC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.85 | 5.6333 | 141.0 | 3 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.7 | 5.7 | 2013.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.23 | 4.99 | 5930.0 | 2 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.03 | 5.03 | 9374.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 141.0 | nM | 6.85 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 2013.0 | nM | 5.7 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Kappa-type opioid receptor | IC50 | = | 5930.0 | nM | 5.23 | PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... | - |
| Unchecked | EC50 | = | 7214.0 | nM | 5.14 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 9374.0 | nM | 5.03 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... | - |
| Unchecked | EC50 | = | 12275.0 | nM | 4.91 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Kappa-type opioid receptor | IC50 | = | 17981.0 | nM | 4.75 | PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... | - |
Data from ChEMBL 36 via Core Engine