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Compound Detail

CHEMBL13793

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Cc1ccc2c3c1CCCN3CC(C1=NCCN1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13793
Phase Preclinical
Structure Type MOL
InChI Key MBCWQFFIZUQOAP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
1.51
ALogP
4
HBA
1
HBD
36.9
PSA (Ų)
0.83
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 C15H19N3O
MW 257.34
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.40

Activity Summary

Ki 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.64 6.64 230.0 1
Nischarin
CHEMBL3923
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 230.0 nM 6.64 In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro... 12723959
Nischarin Ki = 1000.0 nM 6.0 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743

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
10737743 10.1021/jm991124t Nischarin 1

Data from ChEMBL 36 via Core Engine