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Compound Detail

CHEMBL304857

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CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304857
Phase Preclinical
Structure Type MOL
InChI Key OYKWANQKLHEKSS-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
4.28
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 C26H32N6
MW 428.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.47

Activity Summary

IC50 7 meas. best 8.68
EC50 5 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 8.82 8.81 1.5 4
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 8.68 8.67 2.1 4
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 6.85 6.8467 140.0 3
5-hydroxytryptamine receptor 1B
CHEMBL1898
 EC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D EC50 = 1.5 nM 8.82 Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-... 10585208
5-hydroxytryptamine receptor 1D EC50 = 1.5 nM 8.82 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215
5-hydroxytryptamine receptor 1D EC50 = 1.6 nM 8.8 Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... 9667955
5-hydroxytryptamine receptor 1D EC50 = 1.6 nM 8.8 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 9357514
5-hydroxytryptamine receptor 1D IC50 = 2.1 nM 8.68 Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor... 10585208
5-hydroxytryptamine receptor 1D IC50 = 2.1 nM 8.68 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... 10377215
5-hydroxytryptamine receptor 1D IC50 = 2.2 nM 8.66 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9667955
5-hydroxytryptamine receptor 1D IC50 = 2.2 nM 8.66 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1B IC50 = 140.0 nM 6.85 Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stabl... 10585208
5-hydroxytryptamine receptor 1B IC50 = 140.0 nM 6.85 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... 10377215
5-hydroxytryptamine receptor 1B IC50 = 145.0 nM 6.84 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... 9357514
5-hydroxytryptamine receptor 1B EC50 = 1400.0 nM 5.85 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215

Literature References

PubMed DOI Target Context # Activities
10377215 10.1021/jm981133m Rattus norvegicus 4
9667955 10.1021/jm980204e 5-hydroxytryptamine receptor 1D 3
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1D 3
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
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1D 2
9667955 10.1021/jm980204e 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
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1B 1
10585208 10.1021/jm9910021 Unchecked 1
10377215 10.1021/jm981133m Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10377215 10.1021/jm981133m No relevant target 1

Data from ChEMBL 36 via Core Engine