Compound Detail
CHEMBL1402878
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Basic Information
| ChEMBL ID | CHEMBL1402878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDSBZHUJTOUSRK-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
386.2
MW (Da)
5.46
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.31
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL3201 | EC50 | 5.31 | 5.31 | 4890.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | IC50 | 5.1 | 5.1 | 7961.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 11993.0 | 1 |
| H4 CHEMBL1075452 | EC50 | 4.86 | 4.86 | 13689.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 4.8 | 4.8 | 15662.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.17 | 4.17 | 68376.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | EC50 | = | 4890.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Trace amine-associated receptor 1 | IC50 | = | 7961.0 | nM | 5.1 | PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... | - |
| Unchecked | IC50 | = | 11993.0 | nM | 4.92 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... | - |
| H4 | EC50 | = | 13689.0 | nM | 4.86 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
| Trace amine-associated receptor 1 | EC50 | = | 15662.0 | nM | 4.8 | PubChem BioAssay. Counterscreen for antagonists of the human trace amine associa... | - |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 68376.0 | nM | 4.17 | PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hy... | - |
Data from ChEMBL 36 via Core Engine