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Compound Detail

CHEMBL2159466

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O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159466
Phase Preclinical
Structure Type MOL
InChI Key OJWOIBDHQBDTRR-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.45
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F2N2O3S
MW 472.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.74

Activity Summary

Ki 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.15 8.15 7.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.2 7.2 63.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.7 6.7 199.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.5 6.5 313.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.59 5.59 2541.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 7.0 nM 8.15 Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells a... 22926225
5-hydroxytryptamine receptor 7 Ki = 7.0 nM 8.15 Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B recept... -
D(2) dopamine receptor Ki = 63.0 nM 7.2 Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after ... 22926225
D(2) dopamine receptor Ki = 63.0 nM 7.2 Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HE... -
5-hydroxytryptamine receptor 6 Ki = 199.0 nM 6.7 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells aft... 22926225
5-hydroxytryptamine receptor 6 Ki = 199.0 nM 6.7 Displacement of [3H]-LSD from human serotonin 5-HT6 receptor expressed in HEK293... -
5-hydroxytryptamine receptor 1A Ki = 313.0 nM 6.5 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 ce... 22926225
5-hydroxytryptamine receptor 1A Ki = 313.0 nM 6.5 Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in... -
Adrenergic receptor alpha-1 Ki = 2541.0 nM 5.59 Displacement of [3H]-Prazosin from alpha-1 adrenergic receptor in rat cerebral c... -

Literature References

PubMed DOI Target Context # Activities
22926225 10.1016/j.ejmech.2012.07.043 5-hydroxytryptamine receptor 7 2
- 10.1039/C5MD00166H 5-hydroxytryptamine receptor 7 2
22926225 10.1016/j.ejmech.2012.07.043 5-hydroxytryptamine receptor 1A 1
22926225 10.1016/j.ejmech.2012.07.043 5-hydroxytryptamine receptor 6 1
22926225 10.1016/j.ejmech.2012.07.043 D(2) dopamine receptor 1
22926225 10.1016/j.ejmech.2012.07.043 Unchecked 1
- 10.1039/C5MD00166H 5-hydroxytryptamine receptor 1A 1
- 10.1039/C5MD00166H Unchecked 1
- 10.1039/C5MD00166H 5-hydroxytryptamine receptor 6 1
- 10.1039/C5MD00166H D(2) dopamine receptor 1
- 10.1039/C5MD00166H Adrenergic receptor alpha-1 1
- 10.1039/C5MD00166H Mus musculus 1

Data from ChEMBL 36 via Core Engine