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Compound Detail

CHEMBL53416

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c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53416
Phase Preclinical
Structure Type MOL
InChI Key PADMFNVKWGURLR-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.81
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.57
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 C22H22N4
MW 342.45
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.51

Activity Summary

IC50 6 meas. best 9.45
EC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 IC50 9.45 9.45 0.4 1
NG108-15
CHEMBL613828
 EC50 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 5.61 5.61 2454.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 5.59 5.59 2570.4 1
5-hydroxytryptamine receptor 2A
CHEMBL3446
 IC50 4.98 4.98 10471.3 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 4.89 4.89 12882.5 1
5-hydroxytryptamine receptor 1D
CHEMBL4105
 IC50 4.62 4.62 23988.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 0.3548 nM 9.45 Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g... 9191957
NG108-15 EC50 = 18.0 nM 7.75 In Vitro 5-HT3 agonist activity on the [14C]guanidinium accumulation in NG 108-1... 9191957
5-hydroxytryptamine receptor 2C IC50 = 2454.71 nM 5.61 Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1A IC50 = 2570.4 nM 5.59 Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 2A IC50 = 10471.29 nM 4.98 Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1B IC50 = 12882.5 nM 4.89 Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1D IC50 = 23988.33 nM 4.62 Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]... 9191957

Literature References

PubMed DOI Target Context # Activities
9191957 10.1021/jm960501o Rattus norvegicus 2
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
9191957 10.1021/jm960501o NG108-15 1

Data from ChEMBL 36 via Core Engine