Compound Detail
CHEMBL1322078
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Basic Information
| ChEMBL ID | CHEMBL1322078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJHCCSRZEBRIMU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
3.31
ALogP
6
HBA
0
HBD
52.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.97
EC50 1 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.97 | 5.725 | 1070.0 | 2 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 5.53 | 5.53 | 2956.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1070.0 | nM | 5.97 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Heat shock factor protein 1 | EC50 | = | 2956.0 | nM | 5.53 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 3308.0 | nM | 5.48 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
Data from ChEMBL 36 via Core Engine