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Compound Detail

CHEMBL14242

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CN1CC(C2=NCCN2)Oc2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14242
Phase Preclinical
Structure Type MOL
InChI Key JMXUOJSCQIKAFV-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
1.02
ALogP
4
HBA
1
HBD
36.9
PSA (Ų)
0.79
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 C12H14FN3O
MW 235.26
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.72

Activity Summary

Ki 11 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 8.33 7.545 4.7 6
Unchecked
CHEMBL612545
 Ki 7.48 6.49 32.9 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 4.7 nM 8.33 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 17.0 nM 7.77 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 31.0 nM 7.51 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Unchecked Ki = 32.9 nM 7.48 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Nischarin Ki = 57.0 nM 7.24 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Nischarin Ki = 60.0 nM 7.22 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 63.1 nM 7.2 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Unchecked Ki = 68.2 nM 7.17 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Unchecked Ki = 104.0 nM 6.98 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Unchecked Ki = 2540.0 nM 5.59 In vitro alpha-1 adrenergic receptor binding affinity was determined on calf fro... 12723959
Unchecked Ki = 5910.0 nM 5.23 In vitro alpha-1 adrenergic receptor binding affinity was determined on calf fro... 12723959

Literature References

PubMed DOI Target Context # Activities
12723959 10.1021/jm021050c Rattus norvegicus 24
12723959 10.1021/jm021050c Nischarin 6
12723959 10.1021/jm021050c Unchecked 6
10737743 10.1021/jm991124t Nischarin 1

Data from ChEMBL 36 via Core Engine