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Compound Detail

CHEMBL116092

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c1cc2[nH]cc(CCN3CCCC3)c2cc1-n1cnnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116092
Phase Preclinical
Structure Type MOL
InChI Key WYXPLVWYFDBFBS-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
2.39
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.80
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 C16H19N5
MW 281.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.47

Activity Summary

IC50 10 meas. best 8.51
EC50 5 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 8.64 8.62 2.3 5
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 8.51 8.494 3.1 5
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.55 7.538 28.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D EC50 = 2.3 nM 8.64 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052976
5-hydroxytryptamine receptor 1D EC50 = 2.3 nM 8.64 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
5-hydroxytryptamine receptor 1D EC50 = 2.3 nM 8.64 Compound was tested for measuring agonist-induced [35S]- GTPgammaS binding in CH... 10585208
5-hydroxytryptamine receptor 1D EC50 = 2.6 nM 8.59 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytrypta... 9357515
5-hydroxytryptamine receptor 1D EC50 = 2.6 nM 8.59 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 9357514
5-hydroxytryptamine receptor 1D IC50 = 3.1 nM 8.51 Displacement of [3H]5-HT binding from human 5-hydroxytryptamine 1D receptor expr... 10052976
5-hydroxytryptamine receptor 1D IC50 = 3.1 nM 8.51 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D IC50 = 3.1 nM 8.51 Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor... 10585208
5-hydroxytryptamine receptor 1D IC50 = 3.4 nM 8.47 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9357515
5-hydroxytryptamine receptor 1D IC50 = 3.4 nM 8.47 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1B IC50 = 28.0 nM 7.55 Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... 10052976
5-hydroxytryptamine receptor 1B IC50 = 28.0 nM 7.55 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... 10052975
5-hydroxytryptamine receptor 1B IC50 = 28.0 nM 7.55 Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stabl... 10585208
5-hydroxytryptamine receptor 1B IC50 = 30.2 nM 7.52 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in... 9357515
5-hydroxytryptamine receptor 1B IC50 = 30.2 nM 7.52 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... 9357514

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
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1D 3
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1D 2
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1D 2
10052975 10.1021/jm9805687 Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
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
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1B 1
9357514 10.1021/jm9704558 Unchecked 1
9357514 10.1021/jm9704558 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1B 1
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1B 1
10585208 10.1021/jm9910021 Unchecked 1

Data from ChEMBL 36 via Core Engine