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Compound Detail

CHEMBL3425896

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CN1CCN(c2cc(/C=C/c3ccccc3)[n+](C)c3ccccc23)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3425896
Phase Preclinical
Structure Type MOL
InChI Key IOBFIRAFXZSNMY-UEIGIMKUSA-M
Parent Compound CHEMBL3559236
Active Moiety CHEMBL3559236
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
3.59
ALogP
2
HBA
0
HBD
10.4
PSA (Ų)
0.67
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 C23H26IN3
MW 471.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.33

Activity Summary

IC50 1 meas. best 4.44
Kd 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 4.48 4.48 33300.0 1
ADMET
CHEMBL612558
 IC50 4.44 4.44 36300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 33300.0 nM 4.48 Binding affinity to 5'-end biotinylated ADAM10 A10-RNA QGRS (unknown origin) by ... 25822852
ADMET IC50 = 36300.0 nM 4.44 Toxicity against APP expressing HEK cells assessed as reduction in cell viabilit... 25822852

Literature References

PubMed DOI Target Context # Activities
25822852 10.1021/acs.jmedchem.5b00139 Unchecked 3
25822852 10.1021/acs.jmedchem.5b00139 HeLa 1
25822852 10.1021/acs.jmedchem.5b00139 ADMET 1

Data from ChEMBL 36 via Core Engine