Compound Detail
CHEMBL168600
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Basic Information
| ChEMBL ID | CHEMBL168600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRUCSFHPUMZHFZ-SNAWJCMRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
375.3
MW (Da)
2.93
ALogP
8
HBA
2
HBD
128.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Tyrosine 3-monooxygenase CHEMBL3713 | IC50 | 4.68 | 4.68 | 21000.0 | 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 |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibitory activity against catechol O-methyltransferase of rat brain u... | 2704029 |
| Tyrosine 3-monooxygenase | IC50 | = | 21000.0 | nM | 4.68 | 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 |
|---|---|---|---|
| 2704029 | 10.1021/jm00124a017 | Catechol O-methyltransferase | 1 |
| 2704029 | 10.1021/jm00124a017 | Tyrosine 3-monooxygenase | 1 |
| 2704029 | 10.1021/jm00124a017 | Dopamine beta-hydroxylase | 1 |
| 2704029 | 10.1021/jm00124a017 | Aromatic-L-amino-acid decarboxylase | 1 |
| 2704029 | 10.1021/jm00124a017 | Amine oxidase [flavin-containing] A | 1 |
| 2704029 | 10.1021/jm00124a017 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine