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Compound Detail

CHEMBL431041

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CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431041
Phase Preclinical
Structure Type MOL
InChI Key VCYDEUCPMLCHGS-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
2.33
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N4O
MW 272.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.87

Activity Summary

Ki 5 meas. best 8.3
EC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 8.3 8.3 5.0 2
5-hydroxytryptamine receptor 1F
CHEMBL1805
 EC50 7.44 7.44 36.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.6 6.6 250.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.57 6.57 270.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.21 6.21 620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1F Ki = 5.0 nM 8.3 In vitro binding affinity was determined by radioligand binding assay using cell... 12825944
5-hydroxytryptamine receptor 1F Ki = 5.0 nM 8.3 Binding affinity to 5-HT1F (unknown origin) assessed as inhibition constant 35939391
5-hydroxytryptamine receptor 1F EC50 = 36.0 nM 7.44 In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in... 12825944
5-hydroxytryptamine receptor 1D Ki = 250.0 nM 6.6 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 1B Ki = 270.0 nM 6.57 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 1A Ki = 620.0 nM 6.21 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944

Literature References

PubMed DOI Target Context # Activities
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1F 3
12825944 10.1021/jm030020m Oryctolagus cuniculus 2
12825944 10.1021/jm030020m Cavia porcellus 2
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1A 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1B 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1D 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 2C 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 7 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 1F 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 2B 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 1A 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 1B 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 1D 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 5A 1

Data from ChEMBL 36 via Core Engine