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Compound Detail

CHEMBL119668

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Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119668
Phase Preclinical
Structure Type MOL
InChI Key SGMZXGQIMCPURW-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.82
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.44
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 -1.47

Activity Summary

IC50 4 meas. best 9.05
EC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.15 8.935 0.7 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.05 9.025 0.9 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.08 7.045 83.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D EC50 = 0.7 nM 9.15 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hyd... 10052976
5-hydroxytryptamine receptor 1D IC50 = 0.9 nM 9.05 Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D rece... 10052976
5-hydroxytryptamine receptor 1D IC50 = 1.0 nM 9.0 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9357515
5-hydroxytryptamine receptor 1D EC50 = 1.9 nM 8.72 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytrypta... 9357515
5-hydroxytryptamine receptor 1B IC50 = 83.0 nM 7.08 Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... 10052976
5-hydroxytryptamine receptor 1B IC50 = 98.0 nM 7.01 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in... 9357515

Literature References

PubMed DOI Target Context # Activities
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1D 3
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1D 3
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1B 1
10052976 10.1021/jm980569z Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1B 1
9357515 10.1021/jm9704560 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1

Data from ChEMBL 36 via Core Engine