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Compound Detail

CHEMBL416893

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c1ccc(C(CC2=NCCN2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416893
Phase Preclinical
Structure Type MOL
InChI Key RATCNRNTKXYAHW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.21
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2
MW 250.35
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.07

Activity Summary

Ki 3 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.54 5.54 2884.0 1
Nischarin
CHEMBL5221
 Ki 5.51 5.51 3090.3 1
Nischarin
CHEMBL3923
 Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2884.03 nM 5.54 Binding affinity to I2 imidazoline binding site (unknown origin) -
Nischarin Ki = 3090.3 nM 5.51 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -
Nischarin Ki = 3162.28 nM 5.5 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
- 10.1007/s00044-004-0023-9 Unchecked 1
- 10.1007/s00044-004-0023-9 Nischarin 1

Data from ChEMBL 36 via Core Engine