Compound Detail
CHEMBL1451470
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O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1451470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCFYSZPTSHODKC-ZVHZXABRSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
513.4
MW (Da)
5.78
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.79
IC50 2 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.01 | 6.01 | 965.0 | 1 |
| G-protein coupled receptor 55 CHEMBL1075322 | EC50 | 5.79 | 5.79 | 1608.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.62 | 5.58 | 2386.0 | 2 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.05 | 5.05 | 8814.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 965.0 | nM | 6.01 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| G-protein coupled receptor 55 | EC50 | = | 1608.52 | nM | 5.79 | PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of ass... | - |
| Unchecked | EC50 | = | 2386.0 | nM | 5.62 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 2919.0 | nM | 5.54 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 8814.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... | - |
Data from ChEMBL 36 via Core Engine