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Compound Detail

CHEMBL13955

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c1cc2c3c(c1)OC(C1=NCCN1)CN3CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13955
Phase Preclinical
Structure Type MOL
InChI Key CRDZGGCGDUSBFI-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
0.81
ALogP
4
HBA
1
HBD
36.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N3O
MW 229.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.27

Activity Summary

Ki 4 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.54 7.54 28.6 1
Nischarin
CHEMBL3923
 Ki 7.5 7.4333 31.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 28.6 nM 7.54 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Nischarin Ki = 31.62 nM 7.5 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Nischarin Ki = 33.0 nM 7.48 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 48.0 nM 7.32 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 12
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