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Compound Detail

CHEMBL65367

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c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65367
Phase Preclinical
Structure Type MOL
InChI Key PPQXZSWFDQGWBH-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.50
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6
MW 400.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

IC50 11 meas. best 10.0
EC50 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 10.0 9.9 0.1 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 10.0 9.825 0.1 6
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 8.09 7.986 8.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D EC50 = 0.1 nM 10.0 Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... 9667955
5-hydroxytryptamine receptor 1D EC50 = 0.1 nM 10.0 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytrypta... 9357515
5-hydroxytryptamine receptor 1D IC50 = 0.1 nM 10.0 Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D rece... 10052976
5-hydroxytryptamine receptor 1D IC50 = 0.14 nM 9.85 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... 10377215
5-hydroxytryptamine receptor 1D IC50 = 0.14 nM 9.85 Displacement of [3H]-5-HT from human 5HT-1D receptor expressed in CHO cells 26200936
5-hydroxytryptamine receptor 1D IC50 = 0.14 nM 9.85 Inhibition of human 5HT1D expressed in CHO cells by [35S]-GTPgammaS binding assa... 29400967
5-hydroxytryptamine receptor 1D EC50 = 0.2 nM 9.7 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hyd... 10052976
5-hydroxytryptamine receptor 1D IC50 = 0.2 nM 9.7 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9667955
5-hydroxytryptamine receptor 1D IC50 = 0.2 nM 9.7 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9357515
5-hydroxytryptamine receptor 1B IC50 = 8.1 nM 8.09 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in... 9357515
5-hydroxytryptamine receptor 1B IC50 = 11.0 nM 7.96 Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... 10052976
5-hydroxytryptamine receptor 1B IC50 = 11.0 nM 7.96 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... 10377215
5-hydroxytryptamine receptor 1B IC50 = 11.0 nM 7.96 Displacement of [3H]-5-HT from human 5HT-1B receptor expressed in CHO cells 26200936
5-hydroxytryptamine receptor 1B IC50 = 11.0 nM 7.96 Inhibition of human 5HT1B expressed in CHO cells by [35S]-GTPgammaS binding assa... 29400967

Literature References

PubMed DOI Target Context # Activities
9667955 10.1021/jm980204e 5-hydroxytryptamine receptor 1D 4
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1D 3
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1D 3
9667955 10.1021/jm980204e Rattus norvegicus 2
10377215 10.1021/jm981133m Rattus norvegicus 2
10377215 10.1021/jm981133m 5-hydroxytryptamine receptor 1B 1
29400967 10.1021/acs.jmedchem.7b01788 5-hydroxytryptamine receptor 1D 1
29400967 10.1021/acs.jmedchem.7b01788 5-hydroxytryptamine receptor 1B 1
29400967 10.1021/acs.jmedchem.7b01788 No relevant target 1
26200936 10.1021/acs.jmedchem.5b00258 No relevant target 1
26200936 10.1021/acs.jmedchem.5b00258 5-hydroxytryptamine receptor 1B 1
26200936 10.1021/acs.jmedchem.5b00258 5-hydroxytryptamine receptor 1D 1
10377215 10.1021/jm981133m No relevant target 1
10377215 10.1021/jm981133m Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10377215 10.1021/jm981133m 5-hydroxytryptamine receptor 1D 1
9357515 10.1021/jm9704560 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1B 1
10052976 10.1021/jm980569z Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1B 1
9667955 10.1021/jm980204e Serotonin 1 receptors; 5-HT1B & 5-HT1D 1

Data from ChEMBL 36 via Core Engine