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Compound Detail

CHEMBL116260

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[I-].[I-].c1ccc2c(c1)c1cc[n+]2CCC[n+]2ccc(c3ccccc32)NCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116260
Phase Preclinical
Structure Type MOL
InChI Key YSPKRLAOVQTQGE-MBGAYYRBSA-N
Parent Compound CHEMBL185006
Active Moiety CHEMBL185006
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
3.89
ALogP
2
HBA
2
HBD
31.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26I2N4
MW 624.31
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.23

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.89 6.655 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 130.0 nM 6.89 tested for their ability to inhibit the after- hyperpolarization in cultured rat... 11000001
Rattus norvegicus IC50 = 380.0 nM 6.42 tested for their ability to inhibit the after- hyperpolarization in cultured rat... 11000001

Literature References

PubMed DOI Target Context # Activities
11000001 10.1021/jm000904v Rattus norvegicus 2
11000001 10.1021/jm000904v ADMET 2

Data from ChEMBL 36 via Core Engine