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Compound Detail

CHEMBL268734

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Cc1ccc(F)c(C2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268734
Phase Preclinical
Structure Type MOL
InChI Key NXWHIOQBGWJKSH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
1.48
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.69
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 C10H11FN2
MW 178.21
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.12

Activity Summary

Ki 3 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL5221
 Ki 8.28 8.28 5.3 1
Unchecked
CHEMBL612545
 Ki 8.28 8.28 5.2 1
Nischarin
CHEMBL3923
 Ki 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 5.3 nM 8.28 Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after ... 25521963
Unchecked Ki = 5.248 nM 8.28 Displacement of [3H]-clonidine from Imidazoline-1 receptor in bovine adrenal med... 27265687
Nischarin Ki = 6.31 nM 8.2 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743

Literature References

PubMed DOI Target Context # Activities
10737743 10.1021/jm991124t Nischarin 1
25521963 10.1021/jm501456p Nischarin 1
25521963 10.1021/jm501456p Adrenergic receptor alpha-2 1
27265687 10.1016/j.bmc.2016.05.043 Unchecked 1

Data from ChEMBL 36 via Core Engine