Compound Detail
CHEMBL1558021
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Basic Information
| ChEMBL ID | CHEMBL1558021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPPIIIBZXKYNQO-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
381.3
MW (Da)
1.89
ALogP
5
HBA
0
HBD
58.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.67
EC50 2 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.69 | 5.67 | 2058.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.67 | 5.59 | 2160.0 | 2 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.46 | 5.46 | 3501.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.0 | 5.0 | 9927.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2058.0 | nM | 5.69 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Unchecked | IC50 | = | 2160.0 | nM | 5.67 | PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... | - |
| Unchecked | EC50 | = | 2218.0 | nM | 5.65 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | IC50 | = | 3080.0 | nM | 5.51 | PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 3501.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 9927.0 | nM | 5.0 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... | - |
Data from ChEMBL 36 via Core Engine