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Compound Detail

CHEMBL195247

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O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195247
Phase Preclinical
Structure Type MOL
InChI Key FGJYYZXNIMNFLL-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
4.01
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.61
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 C20H24Cl2FN3O2S
MW 460.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.99

Activity Summary

Ki 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.85 7.85 14.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.8 7.8 16.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.77 7.77 17.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.41 7.36 39.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.92 6.92 120.0 1
Unchecked
CHEMBL612545
 Ki 6.08 6.08 830.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 14.0 nM 7.85 Binding affinity towards Alpha-1 adrenergic receptor using porcine cortical memb... 16139501
D(3) dopamine receptor Ki = 16.0 nM 7.8 Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spipe... 16139501
D(4) dopamine receptor Ki = 17.0 nM 7.77 Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spi... 16139501
D(2) dopamine receptor Ki = 39.0 nM 7.41 Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spipe... 16139501
D(2) dopamine receptor Ki = 49.0 nM 7.31 Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spipe... 16139501
5-hydroxytryptamine receptor 1A Ki = 120.0 nM 6.92 Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H... 16139501
Unchecked Ki = 830.0 nM 6.08 Binding affinity towards 5-HT2 receptor using porcine cortical membrane and [3H]... 16139501
D(1A) dopamine receptor Ki = 1800.0 nM 5.75 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