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Compound Detail

CHEMBL60186

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c1cc2c3c(c1)ccn3CC(C1=NCCN1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60186
Phase Preclinical
Structure Type MOL
InChI Key OPRSMNJWTUIWQC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
1.40
ALogP
4
HBA
1
HBD
38.5
PSA (Ų)
0.80
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 C13H13N3O
MW 227.27
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.02

Activity Summary

Ki 3 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 8.46 8.175 3.5 2
Unchecked
CHEMBL612545
 Ki 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 3.5 nM 8.46 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 13.0 nM 7.89 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Unchecked Ki = 360.0 nM 6.44 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