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Compound Detail

CHEMBL397592

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

Basic Information

ChEMBL ID CHEMBL397592
Phase Preclinical
Structure Type MOL
InChI Key YZUDCCCPYDXRSM-ZDUSSCGKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
2.84
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.80
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 C16H21BrN2O2
MW 353.26
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.20

Activity Summary

Ki 8 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.66 7.66 22.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.64 7.605 23.0 2
Unchecked
CHEMBL612545
 Ki 6.64 6.0067 230.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 5.77 5.77 1700.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 22.0 nM 7.66 Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells 17765546
D(2) dopamine receptor Ki = 23.0 nM 7.64 Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells 17765546
D(2) dopamine receptor Ki = 27.0 nM 7.57 Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells 17765546
Unchecked Ki = 230.0 nM 6.64 Displacement of [3H]8HO-DPAT from serotonin 5-HT1A receptor in pig striatal memb... 17765546
D(4) dopamine receptor Ki = 1700.0 nM 5.77 Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells 17765546
Unchecked Ki = 2000.0 nM 5.7 Displacement of [3H]prazosin from adrenergic-alpha-1 receptor in pig striatal me... 17765546
Unchecked Ki = 2100.0 nM 5.68 Displacement of [3H]ketanserin from serotonin 5-HT2 receptor in pig striatal mem... 17765546
D(1A) dopamine receptor Ki = 17000.0 nM 4.77 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