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Compound Detail

CHEMBL1439667

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Cc1ccccc1/C=C/C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1439667
Phase Preclinical
Structure Type MOL
InChI Key GFIPROCAVXFHHK-VOTSOKGWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

186.3
MW (Da)
2.01
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H14N2
MW 186.26
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.34

Activity Summary

Ki 2 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.11 9.11 0.8 1
Nischarin
CHEMBL5221
 Ki 7.75 7.75 17.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.7762 nM 9.11 Displacement of [3H]-2-BFI from I2 receptor imidazoline binding site in Sprague-... 27774136
Nischarin Ki = 17.78 nM 7.75 Displacement of [125I]-p-iodoclonidine from I1 receptor imidazoline binding site... 27774136

Literature References

PubMed DOI Target Context # Activities
27774136 10.1021/acsmedchemlett.6b00290 Mus musculus 8
27774136 10.1021/acsmedchemlett.6b00290 Molecular identity unknown 7
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