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Compound Detail

CHEMBL1940420

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Fc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940420
Phase Preclinical
Structure Type MOL
InChI Key BPDDCCYSOYRMEC-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.81
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.77
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 C18H22FN3O
MW 315.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.22

Activity Summary

Ki 14 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 8.74 8.74 1.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.44 8.44 3.6 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.75 7.75 18.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.75 6.75 180.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.73 6.73 186.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.71 6.71 194.5 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.68 6.68 208.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.64 6.64 229.0 2
Histamine H1 receptor
CHEMBL231
 Ki 6.58 6.58 262.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.62 5.62 2392.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.08 5.08 8277.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.8 nM 8.74 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22245230
D(4) dopamine receptor Ki = 1.8 nM 8.74 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
5-hydroxytryptamine receptor 1A Ki = 3.6 nM 8.44 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22245230
5-hydroxytryptamine receptor 2A Ki = 18.0 nM 7.75 Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla... 22245230
D(1A) dopamine receptor Ki = 180.0 nM 6.75 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(2) dopamine receptor Ki = 186.0 nM 6.73 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22245230
D(2) dopamine receptor Ki = 186.0 nM 6.73 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
Alpha-2C adrenergic receptor Ki = 194.5 nM 6.71 Displacement of [3H]clonidine from human Alpha-2C receptor by liquid scintillati... 22245230
5-hydroxytryptamine receptor 7 Ki = 208.0 nM 6.68 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22245230
D(3) dopamine receptor Ki = 229.0 nM 6.64 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 22245230
D(3) dopamine receptor Ki = 229.0 nM 6.64 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
Histamine H1 receptor Ki = 262.0 nM 6.58 Displacement of [3H]pyrilamine from human H1 receptor by liquid scintillation co... 22245230
D(1B) dopamine receptor Ki = 2392.0 nM 5.62 Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay 24800940
5-hydroxytryptamine receptor 2C Ki = 8277.0 nM 5.08 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