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Compound Detail

CHEMBL194755

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COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194755
Phase Preclinical
Structure Type MOL
InChI Key XOZFOKIHXFIGLO-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
2.71
ALogP
5
HBA
1
HBD
61.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28FN3O3S
MW 421.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.83

Activity Summary

Ki 8 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 8.41 8.41 3.9 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.0 8.0 9.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.29 7.29 51.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.14 7.03 72.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.68 6.68 210.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.46 5.46 3500.0 1
Unchecked
CHEMBL612545
 Ki 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 3.9 nM 8.41 Binding affinity towards Alpha-1 adrenergic receptor using porcine cortical memb... 16139501
D(4) dopamine receptor Ki = 9.9 nM 8.0 Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spi... 16139501
5-hydroxytryptamine receptor 1A Ki = 51.0 nM 7.29 Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H... 16139501
D(2) dopamine receptor Ki = 72.0 nM 7.14 Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spipe... 16139501
D(2) dopamine receptor Ki = 120.0 nM 6.92 Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spipe... 16139501
D(3) dopamine receptor Ki = 210.0 nM 6.68 Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spipe... 16139501
Unchecked Ki = 3500.0 nM 5.46 Binding affinity towards 5-HT2 receptor using porcine cortical membrane and [3H]... 16139501
D(1A) dopamine receptor Ki = 3500.0 nM 5.46 Binding affinity towards Dopamine receptor D1 using porcine striatal membrane an... 16139501

Literature References

PubMed DOI Target Context # Activities
16139501 10.1016/j.bmcl.2005.07.037 D(2) dopamine receptor 2
16139501 10.1016/j.bmcl.2005.07.037 Dopamine receptors; D2 & D3 2
16139501 10.1016/j.bmcl.2005.07.037 No relevant target 1
16139501 10.1016/j.bmcl.2005.07.037 5-hydroxytryptamine receptor 1A 1
16139501 10.1016/j.bmcl.2005.07.037 Unchecked 1
16139501 10.1016/j.bmcl.2005.07.037 Adrenergic receptor alpha-1 1
16139501 10.1016/j.bmcl.2005.07.037 D(3) dopamine receptor 1
16139501 10.1016/j.bmcl.2005.07.037 D(4) dopamine receptor 1
16139501 10.1016/j.bmcl.2005.07.037 Dopamine receptors; D3 & D4 1
16139501 10.1016/j.bmcl.2005.07.037 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine