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Compound Detail

CHEMBL338606

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COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338606
Phase Preclinical
Structure Type MOL
InChI Key ZIAICQQANCNQNU-JLHYYAGUSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.57
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30FN3O2
MW 411.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

Ki 10 meas. best 9.47
EC50 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.47 9.315 0.3 2
D(2) dopamine receptor
CHEMBL217
 EC50 8.77 8.77 1.7 1
D(3) dopamine receptor
CHEMBL234
 EC50 8.41 8.41 3.9 1
Unchecked
CHEMBL612545
 Ki 8.28 7.915 5.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.68 7.6433 20.7 3
D(4) dopamine receptor
CHEMBL219
 Ki 7.37 7.37 43.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.48 6.48 330.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.34 nM 9.47 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 21030255
D(3) dopamine receptor Ki = 0.69 nM 9.16 Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpirid... 12930150
D(2) dopamine receptor EC50 = 1.7 nM 8.77 Agonist activity at human dopamine receptor D2long expressed in CHO10001 cells a... 21030255
D(3) dopamine receptor EC50 = 3.9 nM 8.41 Agonist activity at human dopamine D3 receptor expressed in CHO dhfr-negative ce... 21030255
Unchecked Ki = 5.2 nM 8.28 Displacement of [3H]prazosin from alpha1 adrenoceptor in porcine cerebral cortex... 21030255
D(2) dopamine receptor Ki = 20.7 nM 7.68 Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpirid... 12930150
D(2) dopamine receptor Ki = 21.0 nM 7.68 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 21030255
D(2) dopamine receptor Ki = 27.0 nM 7.57 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 21030255
Unchecked Ki = 28.0 nM 7.55 Displacement of [3H]WAY600135 from 5-HT1A receptor in porcine cerebral cortex me... 21030255
D(4) dopamine receptor Ki = 43.0 nM 7.37 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 21030255
5-hydroxytryptamine receptor 2A Ki = 330.0 nM 6.48 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex me... 21030255
D(1A) dopamine receptor Ki = 1100.0 nM 5.96 Displacement of [3H]SCH 23990 from dopamine D1 receptor in porcine cerebral cort... 21030255

Literature References

PubMed DOI Target Context # Activities
21030255 10.1016/j.bmcl.2010.09.142 D(2) dopamine receptor 5
21030255 10.1016/j.bmcl.2010.09.142 D(3) dopamine receptor 4
21030255 10.1016/j.bmcl.2010.09.142 Unchecked 4
12930150 10.1021/jm030836n D(3) dopamine receptor 1
12930150 10.1021/jm030836n D(2) dopamine receptor 1
12930150 10.1021/jm030836n Dopamine receptors; D2 & D3 1
21030255 10.1016/j.bmcl.2010.09.142 D(1A) dopamine receptor 1
21030255 10.1016/j.bmcl.2010.09.142 D(4) dopamine receptor 1
21030255 10.1016/j.bmcl.2010.09.142 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine