Compound Detail
CHEMBL39947
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Basic Information
| ChEMBL ID | CHEMBL39947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIXJFIJYBLJTMK-MEBBXXQBSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
2.03
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.12
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 1 (5-HT1) receptor CHEMBL2095159 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | IC50 | 5.34 | 5.34 | 4577.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 5.12 | 5.12 | 7627.0 | 1 |
| RNA-binding protein pos-1 CHEMBL1293304 | EC50 | 4.69 | 4.69 | 20605.0 | 1 |
| Zinc finger protein mex-5 CHEMBL1293319 | EC50 | 4.27 | 4.27 | 53186.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 1 (5-HT1) receptor | IC50 | = | 15.0 | nM | 7.82 | Tested for its binding affinity towards 5-hydroxytryptamine 1 receptor in rat co... | 2456389 |
| Serotonin 2 (5-HT2) receptor | IC50 | = | 160.0 | nM | 6.8 | Binding affinity at 5-hydroxytryptamine 2 receptor from rat frontal cortex homog... | 2456389 |
| Trace amine-associated receptor 1 | IC50 | = | 4577.0 | nM | 5.34 | PubChem BioAssay. Counterscreen for agonists of the human trace amine associated... | - |
| Trace amine-associated receptor 1 | EC50 | = | 7627.0 | nM | 5.12 | PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... | - |
| RNA-binding protein pos-1 | EC50 | = | 20605.0 | nM | 4.69 | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... | - |
| Zinc finger protein mex-5 | EC50 | = | 53186.0 | nM | 4.27 | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 39015263 | 10.1021/acsmedchemlett.4c00130 | Mus musculus | 2 |
| 9871562 | 10.1016/s0960-894x(98)00072-9 | Tyrosine-protein kinase Lck | 1 |
| 2456389 | 10.1021/jm00403a007 | Serotonin 1 (5-HT1) receptor | 1 |
| 2456389 | 10.1021/jm00403a007 | Serotonin 2 (5-HT2) receptor | 1 |
| 2456389 | 10.1021/jm00403a007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine