Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL159819

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc(CNC[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159819
Phase Preclinical
Structure Type MOL
InChI Key JCFDYNJSFCXYRT-HXUWFJFHSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.40
ALogP
5
HBA
2
HBD
61.8
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 C24H28N6
MW 400.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 4 meas. best 8.8
EC50 2 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 8.8 8.8 1.6 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 8.39 8.39 4.1 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.33 7.315 47.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 1.6 nM 8.8 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1D IC50 = 1.6 nM 8.8 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D EC50 = 4.1 nM 8.39 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 9357514
5-hydroxytryptamine receptor 1D EC50 = 4.1 nM 8.39 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
5-hydroxytryptamine receptor 1B IC50 = 47.0 nM 7.33 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... 10052975
5-hydroxytryptamine receptor 1B IC50 = 50.0 nM 7.3 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