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Compound Detail

CHEMBL1940419

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Fc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940419
Phase Preclinical
Structure Type MOL
InChI Key IESJRUUOIHDONG-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
3.53
ALogP
4
HBA
0
HBD
19.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22FN3S
MW 331.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.49

Activity Summary

Ki 14 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 8.24 8.24 5.7 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.21 8.21 6.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.58 7.58 26.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.35 7.35 45.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.8 6.8 160.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.74 6.74 183.0 2
Histamine H1 receptor
CHEMBL231
 Ki 6.67 6.67 212.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.58 6.58 265.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.54 6.54 291.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.49 5.49 3223.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.09 5.09 8097.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 5.7 nM 8.24 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22245230
D(4) dopamine receptor Ki = 5.7 nM 8.24 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
5-hydroxytryptamine receptor 1A Ki = 6.2 nM 8.21 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22245230
5-hydroxytryptamine receptor 2A Ki = 26.0 nM 7.58 Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla... 22245230
Alpha-2C adrenergic receptor Ki = 45.1 nM 7.35 Displacement of [3H]clonidine from human Alpha-2C receptor by liquid scintillati... 22245230
D(3) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 22245230
D(3) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 183.0 nM 6.74 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22245230
D(2) dopamine receptor Ki = 183.0 nM 6.74 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
Histamine H1 receptor Ki = 212.0 nM 6.67 Displacement of [3H]pyrilamine from human H1 receptor by liquid scintillation co... 22245230
D(1A) dopamine receptor Ki = 265.0 nM 6.58 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
5-hydroxytryptamine receptor 7 Ki = 291.0 nM 6.54 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22245230
D(1B) dopamine receptor Ki = 3223.0 nM 5.49 Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay 24800940
5-hydroxytryptamine receptor 2C Ki = 8097.0 nM 5.09 Displacement of [3H]mesulergine from rat 5HT2C receptor by liquid scintillation ... 22245230

Literature References

PubMed DOI Target Context # Activities
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2
22245230 10.1016/j.bmc.2011.12.019 D(2) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 D(3) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 D(4) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 1A 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 2A 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 2C 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 7 1
22245230 10.1016/j.bmc.2011.12.019 Histamine H1 receptor 1
22245230 10.1016/j.bmc.2011.12.019 Alpha-2C adrenergic receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(1A) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(2) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(3) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(4) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(1B) dopamine receptor 1

Data from ChEMBL 36 via Core Engine