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Compound Detail

CHEMBL117579

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CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117579
Phase Preclinical
Structure Type MOL
InChI Key KMLVACYJGWFFAW-NRFANRHFSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
3.75
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.48
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 C25H30N6
MW 414.56
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.60

Activity Summary

IC50 4 meas. best 9.15
EC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.15 9.15 0.7 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 8.82 8.81 1.5 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.5 7.49 32.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 0.7 nM 9.15 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1D IC50 = 0.7 nM 9.15 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D EC50 = 1.5 nM 8.82 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
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 1B IC50 = 32.0 nM 7.5 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... 10052975
5-hydroxytryptamine receptor 1B IC50 = 33.0 nM 7.48 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... 9357514

Literature References

PubMed DOI Target Context # Activities
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1D 2
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1D 2
10052975 10.1021/jm9805687 Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
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
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine