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Compound Detail

CHEMBL63432

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Fc1cccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63432
Phase Preclinical
Structure Type MOL
InChI Key ZIULJQIKRKMJNZ-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.63
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.45
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 C25H28F2N6
MW 450.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 5 meas. best 8.46
EC50 3 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 8.46 8.3933 3.5 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 8.42 8.39 3.8 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 EC50 6.09 6.09 810.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 6.0 5.96 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 3.5 nM 8.46 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... 10377215
5-hydroxytryptamine receptor 1D IC50 = 3.7 nM 8.43 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9667955
5-hydroxytryptamine receptor 1D EC50 = 3.8 nM 8.42 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215
5-hydroxytryptamine receptor 1D EC50 = 4.4 nM 8.36 Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... 9667955
5-hydroxytryptamine receptor 1D IC50 = 5.1 nM 8.29 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... 10377215
5-hydroxytryptamine receptor 1B EC50 = 810.0 nM 6.09 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215
5-hydroxytryptamine receptor 1B IC50 = 1000.0 nM 6.0 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... 10377215
5-hydroxytryptamine receptor 1B IC50 = 1200.0 nM 5.92 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... 10377215

Literature References

PubMed DOI Target Context # Activities
10377215 10.1021/jm981133m 5-hydroxytryptamine receptor 1D 4
10377215 10.1021/jm981133m 5-hydroxytryptamine receptor 1B 4
9667955 10.1021/jm980204e 5-hydroxytryptamine receptor 1D 3
10377215 10.1021/jm981133m Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
9667955 10.1021/jm980204e Serotonin 1 receptors; 5-HT1B & 5-HT1D 1

Data from ChEMBL 36 via Core Engine