Compound Detail
CHEMBL276864
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Basic Information
| ChEMBL ID | CHEMBL276864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYUQWQRTDLVQGA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
135.2
MW (Da)
1.58
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.93
Ki 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin (5-HT) receptor CHEMBL2094123 | Kd | 4.93 | 4.93 | 11749.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 4.49 | 4.49 | 32500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin (5-HT) receptor | Kd | = | 11748.98 | nM | 4.93 | Affinity against 5-hydroxytryptamine receptors in rat fundus model | 7365744 |
| Serine protease 1 | Ki | = | 32500.0 | nM | 4.49 | Binding affinity against bovine trypsin | 12036355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034126 | 10.1021/jm051076e | Amine oxidase [copper-containing] 3 | 4 |
| 2002450 | 10.1021/jm00107a031 | Dopamine beta-hydroxylase | 3 |
| 6481771 | 10.1021/jm00376a024 | Dopamine beta-hydroxylase | 2 |
| 6481771 | 10.1021/jm00376a024 | Monoamine oxidase | 2 |
| 6481771 | 10.1021/jm00376a024 | Unchecked | 2 |
| 32227948 | 10.1021/acs.jmedchem.0c00371 | Staphylococcus aureus | 2 |
| 32227948 | 10.1021/acs.jmedchem.0c00371 | Escherichia coli | 2 |
| 7365744 | 10.1021/jm00177a017 | Serotonin (5-HT) receptor | 1 |
| 12036355 | 10.1021/jm0200299 | Serine protease 1 | 1 |
| 12061879 | 10.1021/jm0105833 | Serine protease 1 | 1 |
| 32227948 | 10.1021/acs.jmedchem.0c00371 | Pseudomonas aeruginosa | 1 |
| 32227948 | 10.1021/acs.jmedchem.0c00371 | Klebsiella pneumoniae | 1 |
| 32227948 | 10.1021/acs.jmedchem.0c00371 | Acinetobacter baumannii | 1 |
| 32227948 | 10.1021/acs.jmedchem.0c00371 | Candida albicans | 1 |
| 32227948 | 10.1021/acs.jmedchem.0c00371 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine