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Compound Detail

CHEMBL1940418

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Fc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940418
Phase Preclinical
Structure Type MOL
InChI Key NSMCYUMPIGJKHV-UHFFFAOYSA-N
11
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.37
ALogP
3
HBA
0
HBD
19.4
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 C19H24FN3
MW 313.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.92

Activity Summary

Ki 25 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.96 8.96 1.1 3
D(4) dopamine receptor
CHEMBL219
 Ki 8.46 8.46 3.5 2
D(4) dopamine receptor
CHEMBL3361
 Ki 8.46 8.46 3.5 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.3 7.3 50.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.07 7.07 86.0 4
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.05 7.05 90.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.91 6.91 124.0 4
Histamine H1 receptor
CHEMBL231
 Ki 6.78 6.78 167.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.62 6.62 238.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.51 6.51 308.2 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.84 5.84 1451.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.1 nM 8.96 Displacement of [3H]-WAY100635 from 5HT1A receptor (unknown origin) 33338898
5-hydroxytryptamine receptor 1A Ki = 1.1 nM 8.96 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 1.1 nM 8.96 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22245230
D(4) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22245230
D(4) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]-methylspiperone from dopamine D4 receptor (unknown origin) 33338898
D(4) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2A Ki = 50.0 nM 7.3 Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla... 22245230
5-hydroxytryptamine receptor 2A Ki = 50.0 nM 7.3 Displacement of [3H]-ketanserin from 5HT2A receptor (unknown origin) 33338898
5-hydroxytryptamine receptor 2A Ki = 50.0 nM 7.3 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(3) dopamine receptor Ki = 86.0 nM 7.07 Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) 33338898
D(3) dopamine receptor Ki = 86.0 nM 7.07 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 86.0 nM 7.07 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 86.0 nM 7.07 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 22245230
5-hydroxytryptamine receptor 7 Ki = 90.0 nM 7.05 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22245230
5-hydroxytryptamine receptor 7 Ki = 90.0 nM 7.05 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) 33338898
5-hydroxytryptamine receptor 7 Ki = 90.0 nM 7.05 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
D(2) dopamine receptor Ki = 124.0 nM 6.91 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22245230
D(2) dopamine receptor Ki = 124.0 nM 6.91 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 124.0 nM 6.91 Displacement of [3H]-methylspiperone from dopamine D2 receptor (unknown origin) ... 33338898

Literature References

PubMed DOI Target Context # Activities
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2
24800940 10.1016/j.bmc.2014.04.026 D(3) dopamine receptor 1
33582388 10.1016/j.ejmech.2021.113243 Unchecked 1
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2A 1
33338898 10.1016/j.bmc.2020.115943 Mus musculus 1
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 1A 1
33338898 10.1016/j.bmc.2020.115943 D(4) dopamine receptor 1
33338898 10.1016/j.bmc.2020.115943 D(3) dopamine receptor 1
33338898 10.1016/j.bmc.2020.115943 D(2) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(1B) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(4) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 D(2) 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(1A) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 Alpha-2C adrenergic receptor 1
22245230 10.1016/j.bmc.2011.12.019 Histamine H1 receptor 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 7 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 1A 1
22245230 10.1016/j.bmc.2011.12.019 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine