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Compound Detail

CHEMBL294732

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FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294732
Phase Preclinical
Structure Type MOL
InChI Key FQTAWOSMTOTGBJ-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.73
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.47
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 C25H28FN5
MW 417.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 7 meas. best 9.05
EC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.4 9.35 0.4 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.05 9.0375 0.9 4
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.82 7.82 15.0 3
5-hydroxytryptamine receptor 1B
CHEMBL1898
 EC50 7.18 7.18 66.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D EC50 = 0.4 nM 9.4 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215
5-hydroxytryptamine receptor 1D EC50 = 0.5 nM 9.3 Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... 9667955
5-hydroxytryptamine receptor 1D IC50 = 0.9 nM 9.05 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... 10377215
5-hydroxytryptamine receptor 1D IC50 = 0.9 nM 9.05 Displacement of [3H]-5-HT from human 5HT-1D receptor expressed in CHO cells 26200936
5-hydroxytryptamine receptor 1D IC50 = 0.9 nM 9.05 Inhibition of human 5HT1D expressed in CHO cells by [35S]-GTPgammaS binding assa... 29400967
5-hydroxytryptamine receptor 1D IC50 = 1.0 nM 9.0 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9667955
5-hydroxytryptamine receptor 1B IC50 = 15.0 nM 7.82 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... 10377215
5-hydroxytryptamine receptor 1B IC50 = 15.0 nM 7.82 Displacement of [3H]-5-HT from human 5HT-1B receptor expressed in CHO cells 26200936
5-hydroxytryptamine receptor 1B IC50 = 15.0 nM 7.82 Inhibition of human 5HT1B expressed in CHO cells by [35S]-GTPgammaS binding assa... 29400967
5-hydroxytryptamine receptor 1B EC50 = 66.0 nM 7.18 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
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
24249037 10.1007/s11095-013-1232-z 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