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Compound Detail

CHEMBL263700

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CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263700
Phase Preclinical
Structure Type MOL
InChI Key UJELDYRUBKQNKE-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.14
ALogP
4
HBA
1
HBD
45.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O2
MW 308.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.47

Activity Summary

Ki 8 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 7.54 7.54 29.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.27 7.27 54.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.75 6.75 180.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.7 6.7 200.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.38 6.38 420.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.21 6.21 620.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.8 5.8 1600.0 1
5-hydroxytryptamine receptor 5A
CHEMBL4655
 Ki 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1F Ki = 29.0 nM 7.54 Binding affinity against 5-hydroxytryptamine 1F receptor in CHO using [3H]5-HT r... 11689074
5-hydroxytryptamine receptor 6 Ki = 54.0 nM 7.27 Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 re... 11689074
5-hydroxytryptamine receptor 1D Ki = 180.0 nM 6.75 Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]... 11689074
5-hydroxytryptamine receptor 2A Ki = 200.0 nM 6.7 Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane usi... 11689074
5-hydroxytryptamine receptor 1B Ki = 420.0 nM 6.38 Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]... 11689074
5-hydroxytryptamine receptor 1A Ki = 620.0 nM 6.21 Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was deter... 11689074
5-hydroxytryptamine receptor 7 Ki = 1600.0 nM 5.8 Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CH... 11689074
5-hydroxytryptamine receptor 5A Ki = 4500.0 nM 5.35 Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was de... 11689074

Literature References

PubMed DOI Target Context # Activities
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 6 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1B 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1D 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1F 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 2A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 5A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 7 1
11689074 10.1021/jm010943m D(2) dopamine receptor 1
11689074 10.1021/jm010943m D(3) dopamine receptor 1
11689074 10.1021/jm010943m D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine