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Compound Detail

CHEMBL294547

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c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294547
Phase Preclinical
Structure Type MOL
InChI Key DGBLGFKUPSZRAW-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.64
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.49
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 C25H29N5
MW 399.54
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

IC50 7 meas. best 9.52
EC50 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.52 9.505 0.3 4
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.22 9.22 0.6 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.72 7.72 19.0 3
5-hydroxytryptamine receptor 1B
CHEMBL1898
 EC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 0.3 nM 9.52 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... 10377215
5-hydroxytryptamine receptor 1D IC50 = 0.3 nM 9.52 Displacement of [3H]-5-HT from human 5HT-1D receptor expressed in CHO cells 26200936
5-hydroxytryptamine receptor 1D IC50 = 0.3 nM 9.52 Inhibition of human 5HT1D expressed in CHO cells by [35S]-GTPgammaS binding assa... 29400967
5-hydroxytryptamine receptor 1D IC50 = 0.35 nM 9.46 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9667955
5-hydroxytryptamine receptor 1D EC50 = 0.6 nM 9.22 Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... 9667955
5-hydroxytryptamine receptor 1D EC50 = 0.6 nM 9.22 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215
5-hydroxytryptamine receptor 1B IC50 = 19.0 nM 7.72 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... 10377215
5-hydroxytryptamine receptor 1B IC50 = 19.0 nM 7.72 Displacement of [3H]-5-HT from human 5HT-1B receptor expressed in CHO cells 26200936
5-hydroxytryptamine receptor 1B IC50 = 19.0 nM 7.72 Inhibition of human 5HT1B expressed in CHO cells by [35S]-GTPgammaS binding assa... 29400967
5-hydroxytryptamine receptor 1B EC50 = 120.0 nM 6.92 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215

Literature References

PubMed DOI Target Context # Activities
9667955 10.1021/jm980204e 5-hydroxytryptamine receptor 1D 4
10377215 10.1021/jm981133m Rattus norvegicus 4
10377215 10.1021/jm981133m 5-hydroxytryptamine receptor 1D 3
10377215 10.1021/jm981133m 5-hydroxytryptamine receptor 1B 3
9667955 10.1021/jm980204e Rattus norvegicus 2
24249037 10.1007/s11095-013-1232-z No relevant target 2
26200936 10.1021/acs.jmedchem.5b00258 5-hydroxytryptamine receptor 1D 2
9667955 10.1021/jm980204e Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10377215 10.1021/jm981133m Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10377215 10.1021/jm981133m No relevant target 1
26200936 10.1021/acs.jmedchem.5b00258 5-hydroxytryptamine receptor 1B 1
26200936 10.1021/acs.jmedchem.5b00258 No relevant target 1
29400967 10.1021/acs.jmedchem.7b01788 No relevant target 1
29400967 10.1021/acs.jmedchem.7b01788 5-hydroxytryptamine receptor 1B 1
29400967 10.1021/acs.jmedchem.7b01788 5-hydroxytryptamine receptor 1D 1

Data from ChEMBL 36 via Core Engine