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Compound Detail

CHEMBL2181189

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CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181189
Phase Preclinical
Structure Type MOL
InChI Key KMWRABRPTOODHP-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
5.03
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FN2O
MW 352.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

Ki 8 meas. best 8.51
EC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 8.51 8.51 3.1 2
5-hydroxytryptamine receptor 4
CHEMBL5017
 Ki 7.7 7.7 20.1 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.39 7.39 40.4 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 EC50 7.2 7.2 63.1 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.42 6.42 384.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.15 6.15 710.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.98 5.98 1049.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 3.1 nM 8.51 Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T c... 23102207
5-hydroxytryptamine receptor 4 Ki = 3.1 nM 8.51 Binding affinity to human 5HT4R 24128816
5-hydroxytryptamine receptor 4 Ki = 20.1 nM 7.7 Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes 23102207
5-hydroxytryptamine receptor 4 Ki = 20.1 nM 7.7 Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes 24128816
5-hydroxytryptamine receptor 2B Ki = 40.4 nM 7.39 Binding affinity to human 5HT2B by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 4 EC50 = 63.1 nM 7.2 Inverse agonist activity at human recombinant 5HT4R expressed in HEK293T cells a... 23102207
5-hydroxytryptamine receptor 7 Ki = 384.0 nM 6.42 Binding affinity to human 5HT7 by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 3A Ki = 710.0 nM 6.15 Binding affinity to human 5HT3 by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 2C Ki = 1049.0 nM 5.98 Binding affinity to human 5HT2C by Cerep protocol based assay 23102207

Literature References

PubMed DOI Target Context # Activities
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 4 6
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 2C 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 3A 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 7 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine