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Compound Detail

CHEMBL43355

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CN1CCN(c2nc3ccccc3c3c2CCCC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43355
Phase Preclinical
Structure Type MOL
InChI Key WLVCZYGIAIOYFH-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
2.87
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.80
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 C18H23N3
MW 281.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.04

Activity Summary

Ki 10 meas. best 10.01
EC50 1 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 10.01 9.714 0.1 5
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 9.64 9.64 0.2 1
NG108-15
CHEMBL613828
 EC50 9.6 9.6 0.2 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.55 5.55 2800.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.52 5.52 3000.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.36 5.36 4400.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 0.09772 nM 10.01 Rat 5-hydroxytryptamine 3 receptor (5-HT3) antagonist 9622544
Serotonin 3 (5-HT3) receptor Ki = 0.23 nM 9.64 Ability to displace [3H]granisetron specifically bound to 5-hydroxytryptamine 3 ... 9513601
Serotonin 3 (5-HT3) receptor Ki = 0.2291 nM 9.64 Binding affinity at 5-hydroxytryptamine 3 receptor in rat cortical membrane by [... 9513601
Serotonin 3 (5-HT3) receptor Ki = 0.23 nM 9.64 Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor (5-HT 3 ... 10229626
Serotonin 3 (5-HT3) receptor Ki = 0.23 nM 9.64 Binding affinity towards 5-hydroxytryptamine 3 receptor 12217367
Serotonin 3 (5-HT3) receptor Ki = 0.23 nM 9.64 Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat corti... 15887964
NG108-15 EC50 = 0.25 nM 9.6 Quantitative effect on the [14C]guanidinium accumulation in NG 108-15 cells (mou... 10229626
5-hydroxytryptamine receptor 1A Ki = 2800.0 nM 5.55 Ability to displace [3H]- -OH-DPAT bound to 5-hydroxytryptamine 1A receptor in r... 9513601
5-hydroxytryptamine receptor 2A Ki = 3000.0 nM 5.52 Ability to displace [3H]ketanserin bound to 5-hydroxytryptamine 2A receptor in r... 9513601
5-hydroxytryptamine receptor 2C Ki = 4400.0 nM 5.36 Ability to displace [3H]mesulergine bound to 5-hydroxytryptamine 2C receptor in ... 9513601
Sodium-dependent serotonin transporter Ki = 12000.0 nM 4.92 Ability to displace [3H]paroxetine bound to Serotonin transporter receptor in ra... 9513601

Literature References

PubMed DOI Target Context # Activities
9513601 10.1021/jm970645i Unchecked 5
12217367 10.1016/s0960-894x(02)00514-0 Serotonin 3 (5-HT3) receptor 3
9513601 10.1021/jm970645i Serotonin 3 (5-HT3) receptor 2
10229626 10.1021/jm981112s Serotonin 3 (5-HT3) receptor 2
9513601 10.1021/jm970645i 5-hydroxytryptamine receptor 1A 1
9513601 10.1021/jm970645i 5-hydroxytryptamine receptor 1B 1
9513601 10.1021/jm970645i 5-hydroxytryptamine receptor 2A 1
9513601 10.1021/jm970645i 5-hydroxytryptamine receptor 2C 1
9513601 10.1021/jm970645i Sodium-dependent serotonin transporter 1
9622544 10.1021/jm970745o Serotonin 3 (5-HT3) receptor 1
10229626 10.1021/jm981112s NG108-15 1
15887964 10.1021/jm0493461 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine