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Compound Detail

CHEMBL288591

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CN1CCN(c2ccc3ccccc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288591
Phase Preclinical
Structure Type MOL
InChI Key HOMWNUXPSJQSSU-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
1.99
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.74
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 C14H17N3
MW 227.31
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.63

Activity Summary

Ki 7 meas. best 9.34
IC50 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 9.34 9.34 0.5 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 8.52 8.52 3.0 3
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 8.52 8.52 3.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 IC50 8.33 8.33 4.7 1
Histamine H3 receptor
CHEMBL264
 Ki 6.39 6.39 410.0 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.16 5.16 6918.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 3A Ki = 0.4571 nM 9.34 Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells af... 23006041
Serotonin 3 (5-HT3) receptor Ki = 3.0 nM 8.52 Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt... 8831767
Serotonin 3 (5-HT3) receptor Ki = 3.0 nM 8.52 Ability to displace [3H]granisetron specifically bound to 5-hydroxytryptamine 3 ... 9513601
Serotonin 3 (5-HT3) receptor Ki = 3.02 nM 8.52 Binding affinity at 5-hydroxytryptamine 3 receptor in rat cortical membrane by [... 9513601
Serotonin 3 (5-HT3) receptor Ki = 3.0 nM 8.52 Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat c... 10229626
Serotonin 3 (5-HT3) receptor IC50 = 4.7 nM 8.33 Inhibition of 5HT3 receptor (unknown origin) 35939391
Histamine H3 receptor Ki = 410.0 nM 6.39 Antagonist potency against human H3 receptor in GTPgamma-S-Assay 15634025
Histamine H4 receptor Ki = 6918.31 nM 5.16 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... 18357976

Literature References

PubMed DOI Target Context # Activities
9513601 10.1021/jm970645i Serotonin 3 (5-HT3) receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8831767 10.1021/jm9603936 Serotonin 3 (5-HT3) receptor 1
10229626 10.1021/jm981112s Serotonin 3 (5-HT3) receptor 1
15634025 10.1021/jm040873u Histamine H3 receptor 1
18357976 10.1021/jm7014217 Histamine H4 receptor 1
23006041 10.1021/jm300801u 5-hydroxytryptamine receptor 3A 1
35939391 10.1021/acs.jmedchem.2c00633 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine