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Compound Detail

CHEMBL3425888

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CN1CCN(c2cc(/C=C/c3cc([N+](=O)[O-])ccc3O)[n+](C)c3ccccc23)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3425888
Phase Preclinical
Structure Type MOL
InChI Key UQPDNJIEVUPJNG-UHFFFAOYSA-N
Parent Compound CHEMBL3559246
Active Moiety CHEMBL3559246
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.20
ALogP
5
HBA
1
HBD
73.7
PSA (Ų)
0.41
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 C23H25IN4O3
MW 532.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 4.67
Kd 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 4.79 4.79 16300.0 1
ADMET
CHEMBL612558
 IC50 4.67 4.67 21500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 16300.0 nM 4.79 Binding affinity to 5'-end biotinylated ADAM10 A10-RNA QGRS (unknown origin) by ... 25822852
ADMET IC50 = 21500.0 nM 4.67 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