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Compound Detail

CHEMBL62107

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COC(=O)c1ccc2c(c1)N(C)CC(C1=NCCN1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62107
Phase Preclinical
Structure Type MOL
InChI Key NVYCNKIKDTYZDB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
0.67
ALogP
6
HBA
1
HBD
63.2
PSA (Ų)
0.80
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 C14H17N3O3
MW 275.31
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.27

Activity Summary

Ki 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 8.15 7.605 7.0 2
Unchecked
CHEMBL612545
 Ki 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 7.0 nM 8.15 In vitro binding affinity determined against imidazoline receptor I-2 using rabb... 12723959
Nischarin Ki = 88.0 nM 7.06 In vitro binding affinity determined against imidazoline receptor I-1 from rabbi... 12723959
Unchecked Ki = 7500.0 nM 5.12 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

Data from ChEMBL 36 via Core Engine