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Compound Detail

CHEMBL3911124

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

Basic Information

ChEMBL ID CHEMBL3911124
Phase Preclinical
Structure Type MOL
InChI Key NMFQSMFQSTTXQO-ZHACJKMWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
3.37
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2
MW 248.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.04

Activity Summary

Ki 2 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.08 8.08 8.3 1
Nischarin
CHEMBL5221
 Ki 7.01 7.01 97.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 8.318 nM 8.08 Displacement of [3H]-2-BFI from I2 receptor imidazoline binding site in Sprague-... 27774136
Nischarin Ki = 97.72 nM 7.01 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