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Compound Detail

CHEMBL116031

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Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116031
Phase Preclinical
Structure Type MOL
InChI Key VBCXFKKLWRPZRO-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
3.68
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN6
MW 432.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.47

Activity Summary

IC50 4 meas. best 9.3
EC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.3 9.26 0.5 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 8.85 8.835 1.4 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.01 7.005 98.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 0.5 nM 9.3 Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D rece... 10052976
5-hydroxytryptamine receptor 1D IC50 = 0.6 nM 9.22 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9357515
5-hydroxytryptamine receptor 1D EC50 = 1.4 nM 8.85 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hyd... 10052976
5-hydroxytryptamine receptor 1D EC50 = 1.5 nM 8.82 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytrypta... 9357515
5-hydroxytryptamine receptor 1B IC50 = 98.0 nM 7.01 Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... 10052976
5-hydroxytryptamine receptor 1B IC50 = 100.0 nM 7.0 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in... 9357515

Literature References

PubMed DOI Target Context # Activities
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1D 3
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1D 3
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1B 1
10052976 10.1021/jm980569z Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1B 1
9357515 10.1021/jm9704560 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1

Data from ChEMBL 36 via Core Engine