Compound Detail
CHEMBL4114223
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Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc([C@H]4C[C@@H]4NC4CCC(N)CC4)cc3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4114223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWPKPNWKBRXCMZ-GBBDAIBUSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
3.85
ALogP
6
HBA
4
HBD
123.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 30.0 | nM | 7.52 | Biological Assay: The compounds of the invention can be tested for their ability... | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 100000.0 | nM | 4.0 | Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 100000.0 | nM | 4.0 | Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 100000.0 | nM | 4.0 | Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 100000.0 | nM | 4.0 | Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... | - |
Data from ChEMBL 36 via Core Engine