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Compound Detail

CHEMBL51118

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C=CCN1CCN(c2nc3sccc3n3cccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51118
Phase Preclinical
Structure Type MOL
InChI Key RCXDTIWYBMIRHQ-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.86
ALogP
5
HBA
0
HBD
23.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4S
MW 298.42
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.01

Activity Summary

IC50 12 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 9.04 9.04 0.9 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 IC50 9.04 9.04 0.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.17 7.17 67.6 2
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 6.38 6.38 416.9 2
5-hydroxytryptamine receptor 1D
CHEMBL4105
 IC50 6.33 6.33 467.7 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 6.12 6.12 758.6 2
5-hydroxytryptamine receptor 2A
CHEMBL3446
 IC50 5.63 5.63 2344.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 0.912 nM 9.04 Binding affinity towards 5-hydroxytryptamine 3 receptor 8642566
Serotonin 3 (5-HT3) receptor IC50 = 0.912 nM 9.04 Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g... 9191957
5-hydroxytryptamine receptor 1A IC50 = 67.61 nM 7.17 Binding affinity for 5-hydroxytryptamine 1A receptor 8642566
5-hydroxytryptamine receptor 1A IC50 = 67.61 nM 7.17 Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1B IC50 = 416.87 nM 6.38 Binding affinity for 5-hydroxytryptamine 1B receptor 8642566
5-hydroxytryptamine receptor 1B IC50 = 416.87 nM 6.38 Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1D IC50 = 467.74 nM 6.33 Binding affinity for 5-hydroxytryptamine 1D receptor 8642566
5-hydroxytryptamine receptor 1D IC50 = 467.74 nM 6.33 Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 2C IC50 = 758.58 nM 6.12 Binding affinity towards 5-hydroxytryptamine 2C receptor 8642566
5-hydroxytryptamine receptor 2C IC50 = 758.58 nM 6.12 Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 2A IC50 = 2344.23 nM 5.63 Binding affinity towards 5-hydroxytryptamine 2A receptor 8642566
5-hydroxytryptamine receptor 2A IC50 = 2344.23 nM 5.63 Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]... 9191957

Literature References

PubMed DOI Target Context # Activities
8642566 10.1021/jm950543x Serotonin 3 (5-HT3) receptor 4
8642566 10.1021/jm950543x 5-hydroxytryptamine receptor 1A 1
8642566 10.1021/jm950543x 5-hydroxytryptamine receptor 1B 1
8642566 10.1021/jm950543x 5-hydroxytryptamine receptor 1D 1
8642566 10.1021/jm950543x 5-hydroxytryptamine receptor 2A 1
8642566 10.1021/jm950543x 5-hydroxytryptamine receptor 2C 1
8642566 10.1021/jm950543x NG108-15 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1A 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1B 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1D 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 2A 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 2C 1
9191957 10.1021/jm960501o Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine