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Compound Detail

CHEMBL2181166

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Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181166
Phase Preclinical
Structure Type MOL
InChI Key GDRLBCZDGQFDCZ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

555.4
MW (Da)
6.25
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27FIN3O
MW 555.44
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

Ki 9 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 9.64 9.64 0.2 1
5-hydroxytryptamine receptor 4
CHEMBL5017
 Ki 8.6 8.6 2.5 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.82 6.82 150.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.47 6.47 340.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.4 6.4 400.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.39 6.39 410.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.17 6.17 680.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.09 6.09 810.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 0.23 nM 9.64 Displacement of radioligand from human 5HT4R by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 4 Ki = 2.5 nM 8.6 Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes 23102207
5-hydroxytryptamine receptor 7 Ki = 150.0 nM 6.82 Binding affinity to human 5HT7 by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 2B Ki = 340.0 nM 6.47 Binding affinity to human 5HT2B by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 2C Ki = 400.0 nM 6.4 Binding affinity to human 5HT2C by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 3A Ki = 410.0 nM 6.39 Binding affinity to human 5HT3 by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 1A Ki = 680.0 nM 6.17 Binding affinity to human 5HT1A by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 2A Ki = 810.0 nM 6.09 Binding affinity to human 5HT2A by Cerep protocol based assay 23102207
5-hydroxytryptamine receptor 5A Ki = 1700.0 nM 5.77 Binding affinity to human 5HT5A by Cerep protocol based assay 23102207

Literature References

PubMed DOI Target Context # Activities
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 4 8
23102207 10.1021/jm300943r Mus musculus 2
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 1E 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 6 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 5A 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 2A 1
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 1A 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
23102207 10.1021/jm300943r 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine