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Compound Detail

CHEMBL60031

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Cc1cc2c(cc1C)N(C)CC(C1=NCCN1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60031
Phase Preclinical
Structure Type MOL
InChI Key JSZHYRZFCNMKHX-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
1.50
ALogP
4
HBA
1
HBD
36.9
PSA (Ų)
0.81
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 C14H19N3O
MW 245.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.15

Activity Summary

Ki 4 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.58 6.415 26.0 2
Nischarin
CHEMBL3923
 Ki 7.37 7.365 43.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 26.0 nM 7.58 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Nischarin Ki = 43.0 nM 7.37 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 44.0 nM 7.36 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Unchecked Ki = 5660.0 nM 5.25 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 4
12723959 10.1021/jm021050c Nischarin 2
12723959 10.1021/jm021050c Unchecked 2

Data from ChEMBL 36 via Core Engine