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Compound Detail

CHEMBL71960

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Br)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71960
Phase Preclinical
Structure Type MOL
InChI Key ZGEMRFRKWCDFJH-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
3.79
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28BrN3O2
MW 446.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.45

Activity Summary

Ki 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.3 9.3 0.5 2
Unchecked
CHEMBL612545
 Ki 9.3 9.3 0.5 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.9 7.9 12.6 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.9 7.9 12.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.4 7.4 39.8 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.3 7.3 50.1 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.5012 nM 9.3 Binding affinity towards Chinese hamster ovary cells transfected with human D3 r... -
Unchecked Ki = 0.5012 nM 9.3 Binding affinity towards dopamine receptor D3 was determined 15808487
D(3) dopamine receptor Ki = 0.5012 nM 9.3 Affinity towards Dopamine receptor D3 16139501
5-hydroxytryptamine receptor 1A Ki = 12.59 nM 7.9 Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in ... -
Adrenergic receptor alpha-1 Ki = 12.59 nM 7.9 Compound was evaluated for binding affinity towards Alpha-1 adrenergic receptor ... -
D(2) dopamine receptor Ki = 39.81 nM 7.4 Binding affinity towards mouse LtK- cells transfected with human D2 receptor usi... -
D(4) dopamine receptor Ki = 50.12 nM 7.3 Binding affinity towards Chinese hamster ovary cells transfected with human D4 r... -
D(1A) dopamine receptor Ki = 501.19 nM 6.3 Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissu... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00011-H D(3) dopamine receptor 1
- 10.1016/0960-894X(95)00011-H D(2) dopamine receptor 1
- 10.1016/0960-894X(95)00011-H D(1A) dopamine receptor 1
- 10.1016/0960-894X(95)00011-H 5-hydroxytryptamine receptor 1A 1
- 10.1016/0960-894X(95)00011-H Adrenergic receptor alpha-1 1
- 10.1016/0960-894X(95)00011-H D(4) dopamine receptor 1
15808487 10.1016/j.bmcl.2005.02.012 Unchecked 1
16139501 10.1016/j.bmcl.2005.07.037 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine