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Compound Detail

CHEMBL3408297

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NC1=NCC(COc2ccccc2Br)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408297
Phase Preclinical
Structure Type MOL
InChI Key GUVAJKCAUCHQID-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

271.1
MW (Da)
1.54
ALogP
4
HBA
1
HBD
56.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11BrN2O2
MW 271.11
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.02

Activity Summary

Ki 2 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL5221
 Ki 8.19 8.19 6.4 1
Unchecked
CHEMBL612545
 Ki 8.19 8.19 6.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 6.4 nM 8.19 Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after ... 25521963
Unchecked Ki = 6.457 nM 8.19 Displacement of [3H]-clonidine from Imidazoline-1 receptor in bovine adrenal med... 27265687

Literature References

PubMed DOI Target Context # Activities
25521963 10.1021/jm501456p Nischarin 1
25521963 10.1021/jm501456p Adrenergic receptor alpha-2 1
27265687 10.1016/j.bmc.2016.05.043 Unchecked 1

Data from ChEMBL 36 via Core Engine