Compound Detail
CHEMBL353187
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Basic Information
| ChEMBL ID | CHEMBL353187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDQLKIBLTMPAHI-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
180.2
MW (Da)
1.94
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Tyrosine 3-monooxygenase CHEMBL3713 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Aromatic-L-amino-acid decarboxylase CHEMBL2841 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Dopamine beta-hydroxylase CHEMBL3102 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3681 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1710.0 | nM | 5.77 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
| Catechol O-methyltransferase | IC50 | = | 6000.0 | nM | 5.22 | In vitro inhibitory activity against catechol O-methyltransferase of rat brain u... | 2704029 |
| Tyrosine 3-monooxygenase | IC50 | = | 24000.0 | nM | 4.62 | Inhibitory activity against the tyrosine hydroxylase | 2704029 |
| Dopamine beta-hydroxylase | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against the dopamine beta hydroxylase | 2704029 |
| Aromatic-L-amino-acid decarboxylase | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against the dopamine decarboxylase | 2704029 |
| Amine oxidase [flavin-containing] A | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against the Monoamine oxidase A | 2704029 |
| Amine oxidase [flavin-containing] B | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against the Monoamine oxidase B | 2704029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| 2704029 | 10.1021/jm00124a017 | Catechol O-methyltransferase | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| 2704029 | 10.1021/jm00124a017 | Amine oxidase [flavin-containing] B | 1 |
| 2704029 | 10.1021/jm00124a017 | Amine oxidase [flavin-containing] A | 1 |
| 2704029 | 10.1021/jm00124a017 | Aromatic-L-amino-acid decarboxylase | 1 |
| 2704029 | 10.1021/jm00124a017 | Dopamine beta-hydroxylase | 1 |
| 2704029 | 10.1021/jm00124a017 | Tyrosine 3-monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine