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Compound Detail

CHEMBL61689

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CN1CC(C2=NCCN2)Oc2cc3ccccc3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61689
Phase Preclinical
Structure Type MOL
InChI Key YCNXXPWURBUYPO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
2.04
ALogP
4
HBA
1
HBD
36.9
PSA (Ų)
0.86
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 C16H17N3O
MW 267.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.04

Activity Summary

Ki 3 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 7.03 6.795 93.0 2
Unchecked
CHEMBL612545
 Ki 6.4 6.4 402.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 93.0 nM 7.03 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Nischarin Ki = 278.0 nM 6.56 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Unchecked Ki = 402.0 nM 6.4 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 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

Data from ChEMBL 36 via Core Engine