Compound Detail
CHEMBL5613964
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C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NNCCC)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5613964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBADGOOZZBNCRM-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
2.54
ALogP
8
HBA
2
HBD
95.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.86
Ki 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.42 | 6.42 | 384.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.05 | 5.05 | 8806.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 4.51 | 4.51 | 30650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 137.0 | nM | 6.86 | Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1... | 39256214 |
| Amine oxidase [flavin-containing] B | IC50 | = | 384.0 | nM | 6.42 | Inhibition of human recombinant MAO-B using para-tyramine as substrate by Amplex... | 39256214 |
| Cholinesterase | IC50 | = | 8806.0 | nM | 5.05 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 39256214 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 30650.0 | nM | 4.51 | Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell me... | 39256214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 6 | 2 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 1 | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Amine oxidase [flavin-containing] B | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Acetylcholinesterase | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Cholinesterase | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histamine H3 receptor | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | 5-hydroxytryptamine receptor 6 | 1 |
Data from ChEMBL 36 via Core Engine