Compound Detail
CHEMBL1365203
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COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL1365203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHCWDZOTIDMTMC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.38
ALogP
6
HBA
2
HBD
117.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.09 | 7.09 | 80.9 | 1 |
| H4 CHEMBL1075452 | EC50 | 5.27 | 5.27 | 5326.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 80.9 | nM | 7.09 | PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... | - |
| H4 | EC50 | = | 5326.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
Data from ChEMBL 36 via Core Engine