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Compound Detail

CHEMBL2181170

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CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181170
Phase Preclinical
Structure Type MOL
InChI Key JBPBJYKHTQKMKP-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
4.42
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN3O
MW 353.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.30

Activity Summary

Ki 10 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 10.4 10.4 0.0 3
5-hydroxytryptamine receptor 4
CHEMBL5017
 Ki 8.66 8.66 2.2 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.87 6.87 136.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.31 6.31 492.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.19 6.19 641.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.71 5.71 1945.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.3 5.3 4987.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 0.03981 nM 10.4 Displacement of radioligand from human 5HT4R by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 4 Ki = 0.04 nM 10.4 Displacement of radioligand from human 5HT4R by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 4 Ki = 0.04 nM 10.4 Binding affinity to human 5HT4R 24128816
5-hydroxytryptamine receptor 4 Ki = 2.2 nM 8.66 Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes 23102207
5-hydroxytryptamine receptor 4 Ki = 2.2 nM 8.66 Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes 24128816
5-hydroxytryptamine receptor 2B Ki = 136.0 nM 6.87 Binding affinity to human 5HT2B by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 2C Ki = 492.0 nM 6.31 Binding affinity to human 5HT2C by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 3A Ki = 641.0 nM 6.19 Binding affinity to human 5HT3 by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 7 Ki = 1945.0 nM 5.71 Binding affinity to human 5HT7 by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 1A Ki = 4987.0 nM 5.3 Binding affinity to human 5HT1A by Cerep protocol based assay 23102207

Literature References

PubMed DOI Target Context # Activities
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 4 8
24128816 10.1016/j.bmc.2013.08.061 5-hydroxytryptamine receptor 4 4
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 6 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 5A 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 2A 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 1E 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 1D 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 1B 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 1A 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 7 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 3A 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 2C 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine