Compound Detail
CHEMBL3209511
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COc1ccc(/N=C2\S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3209511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKDLLBKEVWTCDN-HPTASCEQSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
5.45
ALogP
7
HBA
1
HBD
83.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.47
IC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.47 | 5.3325 | 335.0 | 4 |
| G-protein coupled receptor 35 CHEMBL1293267 | IC50 | 5.83 | 5.83 | 1490.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 335.0 | nM | 6.47 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| G-protein coupled receptor 35 | IC50 | = | 1490.8 | nM | 5.83 | PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte... | - |
| Unchecked | EC50 | = | 7541.0 | nM | 5.12 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 10047.0 | nM | 5.0 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 18400.0 | nM | 4.74 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
Data from ChEMBL 36 via Core Engine