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Compound Detail

CHEMBL3425901

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CN1CCN(c2cc(/C=C/c3ccc(N4CCOCC4)cc3)[n+](C)c3ccccc23)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3425901
Phase Preclinical
Structure Type MOL
InChI Key DUKAJJZGIPWPQA-UHFFFAOYSA-M
Parent Compound CHEMBL3559253
Active Moiety CHEMBL3559253
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
3.42
ALogP
4
HBA
0
HBD
22.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33IN4O
MW 556.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 4.53
Kd 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.58 5.58 2600.0 1
ADMET
CHEMBL612558
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 2600.0 nM 5.58 Binding affinity to 5'-end biotinylated ADAM10 A10-RNA QGRS (unknown origin) by ... 25822852
ADMET IC50 = 29300.0 nM 4.53 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