Compound Detail
CHEMBL1508593
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Basic Information
| ChEMBL ID | CHEMBL1508593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDMSACVVPBXINL-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
7.42
ALogP
4
HBA
0
HBD
41.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.9 | 5.525 | 1256.0 | 2 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.44 | 5.44 | 3667.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.39 | 5.39 | 4061.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.7 | 4.7 | 20031.0 | 1 |
| Ephrin type-A receptor 4 CHEMBL1293259 | IC50 | 4.56 | 4.56 | 27500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1256.0 | nM | 5.9 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Beta Lactamase | IC50 | = | 3667.0 | nM | 5.44 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Toll-like receptor 9 | IC50 | = | 4061.0 | nM | 5.39 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 7108.0 | nM | 5.15 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
| CHO | IC50 | = | 20031.0 | nM | 4.7 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| Ephrin type-A receptor 4 | IC50 | = | 27500.0 | nM | 4.56 | PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... | - |
Data from ChEMBL 36 via Core Engine