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Compound Detail

CHEMBL58187

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

Basic Information

ChEMBL ID CHEMBL58187
Phase Preclinical
Structure Type MOL
InChI Key NHUFNBSQNJEASQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
0.38
ALogP
5
HBA
2
HBD
57.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N3O2
MW 247.30
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.12

Activity Summary

Ki 3 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.98 7.98 10.4 1
Nischarin
CHEMBL3923
 Ki 7.0 6.845 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 10.4 nM 7.98 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Nischarin Ki = 100.0 nM 7.0 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 204.0 nM 6.69 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

Data from ChEMBL 36 via Core Engine