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Compound Detail

CHEMBL275970

TRACIZOLINE
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C(=C/c1ccccc1)\C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275970
Name TRACIZOLINE
Phase Preclinical
Structure Type MOL
InChI Key IGISUADTPSLENQ-VOTSOKGWSA-N
7
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

172.2
MW (Da)
1.70
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12N2
MW 172.23
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.06

Activity Summary

Ki 21 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.74 8.2667 1.8 6
Monoamine oxidase
CHEMBL2095196
 Ki 8.72 8.72 1.9 1
Monoamine oxidase
CHEMBL2095205
 Ki 8.72 8.72 1.9 2
Nischarin
CHEMBL3923
 Ki 8.7 7.512 2.0 5
Nischarin
CHEMBL5221
 Ki 7.73 7.7233 18.6 3
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.13 4.9433 7413.0 3
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 4.33 4.33 46773.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.82 nM 8.74 Binding affinity to I2 imidazoline binding site (unknown origin) -
Monoamine oxidase Ki = 1.905 nM 8.72 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 10425083
Monoamine oxidase Ki = 1.905 nM 8.72 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 12747788
Monoamine oxidase Ki = 1.905 nM 8.72 Binding affinity to I2-IBS, imidazoline binding site of MAO 16942031
Unchecked Ki = 1.905 nM 8.72 Displacement of [3H]idazoxan from I2 receptor imidazoline binding site in rabbit... 27774136
Nischarin Ki = 1.995 nM 8.7 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Unchecked Ki = 2.0 nM 8.7 Binding affinity for rat imidazoline I2 receptor from crude P2 membranes 14698196
Unchecked Ki = 3.311 nM 8.48 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414
Unchecked Ki = 3.3 nM 8.48 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414
Nischarin Ki = 10.0 nM 8.0 Binding affinity for rat imidazoline receptor I-1 from crude P2 membranes 14698196
Nischarin Ki = 18.62 nM 7.73 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -
Nischarin Ki = 19.05 nM 7.72 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell... 10425083
Nischarin Ki = 19.05 nM 7.72 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheoc... 12747788
Nischarin Ki = 19.05 nM 7.72 Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane ... 27265687
Nischarin Ki = 19.05 nM 7.72 Displacement of [125I]-p-iodoclonidine from I1 receptor imidazoline binding site... 27774136
Unchecked Ki = 331.13 nM 6.48 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414
Nischarin Ki = 3801.89 nM 5.42 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell... 10425083
Adrenergic receptor alpha-2 Ki = 7413.0 nM 5.13 Binding affinity for rat alpha-2 adrenergic receptor from crude P2 membranes 14698196
Adrenergic receptor alpha-2 Ki = 14125.38 nM 4.85 Displacement of [3H]-clonidine from Alpha-2 adrenergic receptor of rat cortex me... 10425083
Adrenergic receptor alpha-2 Ki = 14125.38 nM 4.85 Displacement of [3H]clonidine from rat cortex membrane Alpha-2 adrenergic recept... 12747788

Literature References

PubMed DOI Target Context # Activities
32150414 10.1021/acs.jmedchem.9b02080 Unchecked 5
12747788 10.1021/jm021113r Unchecked 4
16942031 10.1021/jm060605r Monoamine oxidase 3
10425083 10.1021/jm991049m Nischarin 2
10425083 10.1021/jm991049m Unchecked 2
12747788 10.1021/jm021113r Monoamine oxidase 1
32150414 10.1021/acs.jmedchem.9b02080 Alpha-2A adrenergic receptor 1
27774136 10.1021/acsmedchemlett.6b00290 Nischarin 1
27774136 10.1021/acsmedchemlett.6b00290 Unchecked 1
27265687 10.1016/j.bmc.2016.05.043 Nischarin 1
- 10.1007/s00044-004-0023-9 Nischarin 1
- 10.1007/s00044-004-0023-9 Unchecked 1
12747788 10.1021/jm021113r Adrenergic receptor alpha-2 1
10737743 10.1021/jm991124t Nischarin 1
12747788 10.1021/jm021113r Nischarin 1
14698196 10.1016/j.bmcl.2003.09.092 Adrenergic receptor alpha-2 1
14698196 10.1016/j.bmcl.2003.09.092 Nischarin 1
14698196 10.1016/j.bmcl.2003.09.092 Unchecked 1
10425083 10.1021/jm991049m Adrenergic receptor alpha-2 1
10425083 10.1021/jm991049m Monoamine oxidase 1

Data from ChEMBL 36 via Core Engine