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Compound Detail

CHEMBL13987

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Cc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13987
Phase Preclinical
Structure Type MOL
InChI Key DLIWKOMNPINTFD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
1.19
ALogP
4
HBA
1
HBD
36.9
PSA (Ų)
0.79
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 C13H17N3O
MW 231.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.46

Activity Summary

Ki 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 8.7 8.3533 2.0 3
Unchecked
CHEMBL612545
 Ki 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 1.995 nM 8.7 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Nischarin Ki = 1.99 nM 8.7 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 21.7 nM 7.66 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Unchecked Ki = 70.0 nM 7.16 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 16
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