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Compound Detail

CHEMBL13858

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COc1cc(=O)n2c3c(cccc13)OC(C1=NCCN1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13858
Phase Preclinical
Structure Type MOL
InChI Key IXCCOVHGLIXZOA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
0.77
ALogP
6
HBA
1
HBD
64.8
PSA (Ų)
0.89
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 C15H15N3O3
MW 285.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.07

Activity Summary

Ki 4 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 6.25 6.1567 560.0 3
Unchecked
CHEMBL612545
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 560.0 nM 6.25 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Nischarin Ki = 750.0 nM 6.12 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 794.33 nM 6.1 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Unchecked Ki = 13000.0 nM 4.89 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