Compound Detail
CHEMBL441095
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Basic Information
| ChEMBL ID | CHEMBL441095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNTVCCRNJOGKGA-QFIPXVFZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
1.97
ALogP
5
HBA
2
HBD
87.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.34 | 8.28 | 4.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 4.6 | nM | 8.34 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... | 14643336 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 6.0 | nM | 8.22 | Binding affinity to human 5-HT1D expressed in CHO cells assessed as inhibition c... | 35939391 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | 5-hydroxytryptamine receptor 1D | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 35939391 | 10.1021/acs.jmedchem.2c00633 | 5-hydroxytryptamine receptor 1D | 1 |
| 35939391 | 10.1021/acs.jmedchem.2c00633 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine