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Compound Detail

CHEMBL3939078

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C=CCc1ccccc1/C=C/C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3939078
Phase Preclinical
Structure Type MOL
InChI Key IZLJNQVQXZHBMH-CMDGGOBGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

212.3
MW (Da)
2.43
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2
MW 212.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.21

Activity Summary

Ki 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.3 8.3 5.0 1
Nischarin
CHEMBL5221
 Ki 7.16 7.16 69.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.012 nM 8.3 Displacement of [3H]-2-BFI from I2 receptor imidazoline binding site in Sprague-... 27774136
Nischarin Ki = 69.18 nM 7.16 Displacement of [125I]-p-iodoclonidine from I1 receptor imidazoline binding site... 27774136

Literature References

PubMed DOI Target Context # Activities
27774136 10.1021/acsmedchemlett.6b00290 Nischarin 1
27774136 10.1021/acsmedchemlett.6b00290 Unchecked 1
27774136 10.1021/acsmedchemlett.6b00290 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine