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Compound Detail

CHEMBL274315

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COc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274315
Phase Preclinical
Structure Type MOL
InChI Key TZTTVGMGHGDZRY-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
0.89
ALogP
5
HBA
1
HBD
46.1
PSA (Ų)
0.84
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 -0.17

Activity Summary

Ki 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 7.2 7.1633 63.1 3
Unchecked
CHEMBL612545
 Ki 6.54 6.54 287.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 63.1 nM 7.2 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Nischarin Ki = 66.5 nM 7.18 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 78.6 nM 7.11 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Unchecked Ki = 287.0 nM 6.54 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
10737743 10.1021/jm991124t Nischarin 1

Data from ChEMBL 36 via Core Engine