Compound Detail
CHEMBL40883
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Basic Information
| ChEMBL ID | CHEMBL40883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDDNYFLPWFSBLN-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
273.4
MW (Da)
3.09
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.46
Kd 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.46 | 5.0367 | 3500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Kd | = | 1.0 | nM | 9.0 | Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart | 2342053 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 3500.0 | nM | 5.46 | Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... | 20966043 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 14100.0 | nM | 4.85 | Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay | 20966043 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 15800.0 | nM | 4.8 | Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... | 20966043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20966043 | 10.1124/dmd.110.035105 | Nuclear receptor subfamily 1 group I member 2 | 7 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 2342053 | 10.1021/jm00168a011 | Serotonin 3 (5-HT3) receptor | 1 |
Data from ChEMBL 36 via Core Engine