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Compound Detail

CHEMBL13591

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CN1CC(C2=NCCN2)Oc2c1ccc1ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13591
Phase Preclinical
Structure Type MOL
InChI Key ANGBRAHAKSFWER-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
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 -0.08

Activity Summary

Ki 4 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.84 6.84 143.0 1
Nischarin
CHEMBL3923
 Ki 6.21 6.0833 621.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 143.0 nM 6.84 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Nischarin Ki = 621.0 nM 6.21 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 630.96 nM 6.2 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Nischarin Ki = 1430.0 nM 5.84 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