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Compound Detail

CHEMBL525531

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O=[N+]([O-])c1cccc(-c2ccccc2CCC2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL525531
Phase Preclinical
Structure Type MOL
InChI Key ZSLBFOFESSDJDT-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
3.20
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O2
MW 295.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

Ki 2 meas. best 6.6
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.6 6.275 251.9 2
Nischarin
CHEMBL5221
 IC50 5.4 5.4 3998.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 251.9 nM 6.6 Displacement of [3H]2-BFI from Imidazoline receptor 2 in Sprague-Dawley rat whol... 18661965
Unchecked Ki = 1117.9 nM 5.95 Displacement of [3H]RX821002 from Adrenergic alpha2 receptor in Sprague-Dawley r... 18661965
Nischarin IC50 = 3998.0 nM 5.4 Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat ... 18661965

Literature References

PubMed DOI Target Context # Activities
18661965 10.1021/jm800400k Unchecked 4
18661965 10.1021/jm800400k Mus musculus 2
18661965 10.1021/jm800400k Nischarin 1

Data from ChEMBL 36 via Core Engine