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Compound Detail

CHEMBL440466

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O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440466
Phase Preclinical
Structure Type MOL
InChI Key NTZGJPKDNJJWLR-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
2.89
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O2
MW 363.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

Ki 5 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.07 8.0175 8.5 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 8.511 nM 8.07 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat br... 3172131
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat stri... 2754715
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cell... 33839253

Literature References

PubMed DOI Target Context # Activities
3172131 10.1021/jm00118a018 5-hydroxytryptamine receptor 1A 2
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 2
2754715 10.1021/jm00128a039 5-hydroxytryptamine receptor 1A 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine