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Compound Detail

CHEMBL327197

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CN1CCN(c2nc3ccccc3n3cccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327197
Phase Preclinical
Structure Type MOL
InChI Key JNWFHCVDXXIENW-UHFFFAOYSA-N
9
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
2.24
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4
MW 266.35
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 9.43
EC50 1 meas. best 8.0
Ki 1 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 9.64 9.64 0.2 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 9.43 9.43 0.4 1
5-hydroxytryptamine receptor 3A
CHEMBL2411
 IC50 9.43 9.43 0.4 1
NG108-15
CHEMBL613828
 EC50 8.0 8.0 10.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 7.37 7.37 43.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.05 7.05 89.0 1
Rattus norvegicus
CHEMBL376
 IC50 6.67 6.67 214.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 6.63 6.63 232.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 0.23 nM 9.64 Binding affinity towards 5-hydroxytryptamine 3 receptor 12217367
Serotonin 3 (5-HT3) receptor IC50 = 0.37 nM 9.43 Inhibition of [3H]BRL-43694 binding to 5-hydroxytryptamine 3 receptor of rat cor... 9357534
5-hydroxytryptamine receptor 3A IC50 = 0.37 nM 9.43 Displacement of [3H]-BRL 43694 from 5-HT3 receptor in rat cortex membrane incuba... 34467765
NG108-15 EC50 = 10.0 nM 8.0 Effective concentration for uptake of [14C]guanidinium on NG108-15 cells 9357534
5-hydroxytryptamine receptor 2A IC50 = 43.0 nM 7.37 Inhibition of radiolabeled [3H]-Ketanserin ligand binding to 5-hydroxytryptamine... 9357534
5-hydroxytryptamine receptor 1A IC50 = 89.0 nM 7.05 Inhibition of radiolabeled [3H]-8-OH-DPAT ligand binding to 5-hydroxytryptamine ... 9357534
Rattus norvegicus IC50 = 214.0 nM 6.67 Inhibitory activity for 5-HT uptake was determined using [3H]- Citalopram 9357534
5-hydroxytryptamine receptor 1B IC50 = 232.0 nM 6.63 Inhibition of radiolabeled [3H]-5-HT ligand binding to 5-hydroxytryptamine 1B re... 9357534
5-hydroxytryptamine receptor 2C IC50 = 780.0 nM 6.11 Inhibition of radiolabeled [3H]mesulergine ligand binding to 5-hydroxytryptamine... 9357534

Literature References

PubMed DOI Target Context # Activities
9357534 10.1021/jm970376w Serotonin 3 (5-HT3) receptor 3
12217367 10.1016/s0960-894x(02)00514-0 Serotonin 3 (5-HT3) receptor 3
9357534 10.1021/jm970376w NG108-15 2
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 1A 1
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 1B 1
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 2A 1
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 2C 1
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 4 1
9357534 10.1021/jm970376w Rattus norvegicus 1
34467765 10.1021/acs.jmedchem.1c00224 5-hydroxytryptamine receptor 3A 1

Data from ChEMBL 36 via Core Engine