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Compound Detail

CHEMBL1940417

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Fc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940417
Phase Preclinical
Structure Type MOL
InChI Key FGFQEEFTBWHCLW-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.21
ALogP
5
HBA
0
HBD
41.5
PSA (Ų)
0.76
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 C17H21FN4O
MW 316.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.00

Activity Summary

Ki 9 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 8.38 8.38 4.2 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.64 7.64 23.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.64 7.64 23.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.59 6.59 259.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.2 6.2 636.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.11 6.11 778.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22245230
D(4) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
5-hydroxytryptamine receptor 1A Ki = 23.0 nM 7.64 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22245230
5-hydroxytryptamine receptor 2A Ki = 23.0 nM 7.64 Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla... 22245230
D(1A) dopamine receptor Ki = 259.0 nM 6.59 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(2) dopamine receptor Ki = 636.0 nM 6.2 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22245230
D(2) dopamine receptor Ki = 636.0 nM 6.2 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 778.0 nM 6.11 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 22245230
D(3) dopamine receptor Ki = 778.0 nM 6.11 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940

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