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Compound Detail

CHEMBL3425884

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COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)cc(OC)c1O.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3425884
Phase Preclinical
Structure Type MOL
InChI Key WVHBIRXPLTXLLK-UHFFFAOYSA-N
Parent Compound CHEMBL3559311
Active Moiety CHEMBL3559311
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.31
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30IN3O3
MW 547.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 4.59
Kd 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 4.78 4.78 16500.0 1
ADMET
CHEMBL612558
 IC50 4.59 4.59 25800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 16500.0 nM 4.78 Binding affinity to 5'-end biotinylated ADAM10 A10-RNA QGRS (unknown origin) by ... 25822852
ADMET IC50 = 25800.0 nM 4.59 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