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Compound Detail

CHEMBL497458

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c1ccc2c(CCC3=NCCN3)cccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497458
Phase Preclinical
Structure Type MOL
InChI Key FSAMTXDKVGGZLS-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
2.77
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.85
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 C15H16N2
MW 224.31
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.27

Activity Summary

Ki 2 meas. best 8.94
IC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.94 7.68 1.2 2
Nischarin
CHEMBL5221
 IC50 4.59 4.59 25812.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.16 nM 8.94 Displacement of [3H]2-BFI from Imidazoline receptor 2 in Sprague-Dawley rat whol... 18661965
Unchecked Ki = 381.0 nM 6.42 Displacement of [3H]RX821002 from Adrenergic alpha2 receptor in Sprague-Dawley r... 18661965
Nischarin IC50 = 25812.0 nM 4.59 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