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Compound Detail

CHEMBL3740054

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CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3740054
Phase Preclinical
Structure Type MOL
InChI Key NLHCISCLHSDPBA-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
3.77
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.71
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 C22H29FN2O3S
MW 420.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.88

Activity Summary

Ki 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.05 8.05 9.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.99 6.99 102.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.75 6.75 178.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.45 6.45 356.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.33 6.33 471.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.01 6.01 979.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 6.01 6.01 979.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 9.0 nM 8.05 Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B recept... -
D(2) dopamine receptor Ki = 102.0 nM 6.99 Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HE... -
D(2) dopamine receptor Ki = 102.0 nM 6.99 Displacement of [3H]-Raclopride from human D2L receptor expressed in HEK293 cell... 26698537
5-hydroxytryptamine receptor 2A Ki = 178.0 nM 6.75 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 c... 26698537
5-hydroxytryptamine receptor 1A Ki = 356.0 nM 6.45 Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in... -
5-hydroxytryptamine receptor 6 Ki = 471.0 nM 6.33 Displacement of [3H]-LSD from human serotonin 5-HT6 receptor expressed in HEK293... -
5-hydroxytryptamine receptor 6 Ki = 471.0 nM 6.33 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells aft... 26698537
Adrenergic receptor alpha-1 Ki = 979.0 nM 6.01 Displacement of [3H]-Prazosin from alpha-1 adrenergic receptor in rat cerebral c... -
Adrenergic receptor alpha-1 Ki = 979.0 nM 6.01 Displacement of [3H]-prazosin from human alpha1 adrenoceptor expressed in HEK293... 26698537

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00166H Mus musculus 4
26698537 10.1016/j.ejmech.2015.11.040 5-hydroxytryptamine receptor 7 3
- 10.1039/C5MD00166H 5-hydroxytryptamine receptor 7 2
- 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 Rattus norvegicus 1
- 10.1039/C5MD00166H Beta-1 adrenergic receptor 1
- 10.1039/C5MD00166H Muscarinic acetylcholine receptor M1 1
- 10.1039/C5MD00166H Histamine H1 receptor 1
26698537 10.1016/j.ejmech.2015.11.040 5-hydroxytryptamine receptor 2A 1
26698537 10.1016/j.ejmech.2015.11.040 5-hydroxytryptamine receptor 6 1
26698537 10.1016/j.ejmech.2015.11.040 D(2) dopamine receptor 1
26698537 10.1016/j.ejmech.2015.11.040 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine