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Compound Detail

CHEMBL428561

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C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428561
Phase Preclinical
Structure Type MOL
InChI Key VPBJNBUDASILSQ-INIZCTEOSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.98
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.71
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 C19H27FN2O2
MW 334.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

Ki 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.52 7.52 30.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.48 7.48 33.0 1
Unchecked
CHEMBL612545
 Ki 5.72 5.57 1900.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 5.52 5.52 3000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 30.0 nM 7.52 Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells 17765546
D(2) dopamine receptor Ki = 30.0 nM 7.52 Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells 17765546
D(3) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells 17765546
Unchecked Ki = 1900.0 nM 5.72 Displacement of [3H]prazosin from adrenergic-alpha-1 receptor in pig striatal me... 17765546
Unchecked Ki = 2300.0 nM 5.64 Displacement of [3H]8HO-DPAT from serotonin 5-HT1A receptor in pig striatal memb... 17765546
D(4) dopamine receptor Ki = 3000.0 nM 5.52 Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells 17765546
Unchecked Ki = 4500.0 nM 5.35 Displacement of [3H]ketanserin from serotonin 5-HT2 receptor in pig striatal mem... 17765546
D(1A) dopamine receptor Ki = 30000.0 nM 4.52 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 17765546

Literature References

PubMed DOI Target Context # Activities
17765546 10.1016/j.bmc.2007.07.017 Unchecked 3
17765546 10.1016/j.bmc.2007.07.017 D(2) dopamine receptor 2
17765546 10.1016/j.bmc.2007.07.017 No relevant target 1
17765546 10.1016/j.bmc.2007.07.017 D(4) dopamine receptor 1
17765546 10.1016/j.bmc.2007.07.017 D(3) dopamine receptor 1
17765546 10.1016/j.bmc.2007.07.017 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine