Compound Detail
CHEMBL1493442
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COc1ccc(Oc2cc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1493442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRZIAIPAFVZFID-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
3.29
ALogP
9
HBA
1
HBD
151.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.77
IC50 2 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.77 | 6.715 | 170.0 | 2 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.97 | 5.97 | 1077.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 5.05 | 5.05 | 8910.0 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 5.05 | 5.05 | 8898.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 4.76 | 4.76 | 17360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 170.0 | nM | 6.77 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 219.0 | nM | 6.66 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 1077.0 | nM | 5.97 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Heat shock factor protein 1 | EC50 | = | 8898.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Neurotensin receptor type 1 | EC50 | = | 8910.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 17360.0 | nM | 4.76 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... | - |
Data from ChEMBL 36 via Core Engine