Compound Detail
CHEMBL3407582
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C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccc(OC(=O)N(C)C)c5ncccc45)CC3)ccc2n1C
Basic Information
| ChEMBL ID | CHEMBL3407582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXAIJXLXGTZZNP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
581.8
MW (Da)
5.92
ALogP
7
HBA
0
HBD
63.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.71 | 6.71 | 196.3 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.59 | 6.59 | 257.6 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 196.3 | nM | 6.71 | Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells pre... | 25418133 |
| Amine oxidase [flavin-containing] A | IC50 | = | 257.6 | nM | 6.59 | Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells pre... | 25418133 |
| Cholinesterase | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for... | 25418133 |
| Acetylcholinesterase | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for ... | 25418133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25418133 | 10.1021/jm501501a | Unchecked | 2 |
| 25418133 | 10.1021/jm501501a | Cholinesterase | 1 |
| 25418133 | 10.1021/jm501501a | Acetylcholinesterase | 1 |
| 25418133 | 10.1021/jm501501a | Amine oxidase [flavin-containing] B | 1 |
| 25418133 | 10.1021/jm501501a | Amine oxidase [flavin-containing] A | 1 |
| - | 10.6019/CHEMBL4513135 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513135 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513135 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513135 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513135 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513135 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513135 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine