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Compound Detail

CHEMBL448918

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c1c[nH]c(CCC2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448918
Phase Preclinical
Structure Type MOL
InChI Key DCFAUGOHNZGQMZ-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

163.2
MW (Da)
0.95
ALogP
2
HBA
2
HBD
40.2
PSA (Ų)
0.68
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 C9H13N3
MW 163.22
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.19

Activity Summary

Ki 2 meas. best 6.59
IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.59 6.02 254.3 2
Nischarin
CHEMBL5221
 IC50 4.62 4.62 23890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 254.3 nM 6.59 Displacement of [3H]2-BFI from Imidazoline receptor 2 in Sprague-Dawley rat whol... 18661965
Unchecked Ki = 3540.0 nM 5.45 Displacement of [3H]RX821002 from Adrenergic alpha2 receptor in Sprague-Dawley r... 18661965
Nischarin IC50 = 23890.0 nM 4.62 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