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Compound Detail

CHEMBL1940416

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Fc1ccc(SCCCN2CCN(c3ncccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940416
Phase Preclinical
Structure Type MOL
InChI Key WRSUPAJSUHYUKP-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.92
ALogP
5
HBA
0
HBD
32.3
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 C17H21FN4S
MW 332.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.27

Activity Summary

Ki 11 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 7.68 7.68 21.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.57 7.57 27.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.17 7.17 68.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.03 7.03 93.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.37 6.37 424.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.3 6.3 495.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.86 5.86 1370.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.05 5.05 8829.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 21.0 nM 7.68 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22245230
D(4) dopamine receptor Ki = 21.0 nM 7.68 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
5-hydroxytryptamine receptor 2A Ki = 27.0 nM 7.57 Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla... 22245230
D(3) dopamine receptor Ki = 68.0 nM 7.17 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 22245230
D(3) dopamine receptor Ki = 68.0 nM 7.17 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
5-hydroxytryptamine receptor 1A Ki = 93.1 nM 7.03 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22245230
D(2) dopamine receptor Ki = 424.0 nM 6.37 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22245230
D(2) dopamine receptor Ki = 424.0 nM 6.37 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(1A) dopamine receptor Ki = 495.0 nM 6.3 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(1B) dopamine receptor Ki = 1370.0 nM 5.86 Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay 24800940
5-hydroxytryptamine receptor 2C Ki = 8829.0 nM 5.05 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
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