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Compound Detail

CHEMBL13940

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CCCN1CC(C2=NCCN2)Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13940
Phase Preclinical
Structure Type MOL
InChI Key PAQQKLNYFIWNPQ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
1.67
ALogP
4
HBA
1
HBD
36.9
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 C14H19N3O
MW 245.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.52

Activity Summary

Ki 4 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.88 6.88 132.0 1
Nischarin
CHEMBL3923
 Ki 6.8 6.65 158.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 132.0 nM 6.88 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Nischarin Ki = 158.49 nM 6.8 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Nischarin Ki = 160.0 nM 6.8 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 450.0 nM 6.35 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959

Literature References

PubMed DOI Target Context # Activities
12723959 10.1021/jm021050c Rattus norvegicus 4
12723959 10.1021/jm021050c Nischarin 2
12723959 10.1021/jm021050c Unchecked 2
10737743 10.1021/jm991124t Nischarin 1

Data from ChEMBL 36 via Core Engine