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Compound Detail

CHEMBL592588

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CN1/C(=C/c2cccc[n+]2CCO)Sc2ccccc21.[I-]

Basic Information

ChEMBL ID CHEMBL592588
Phase Preclinical
Structure Type MOL
InChI Key UKQREQQAILHJBS-UHFFFAOYSA-M
Parent Compound CHEMBL1197985
Active Moiety CHEMBL1197985
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
2.51
ALogP
3
HBA
1
HBD
27.4
PSA (Ų)
0.88
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 C16H17IN2OS
MW 412.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyadenylate-binding protein 1
CHEMBL1293286
IC50 5.73 5.73 1870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyadenylate-binding protein 1 IC50 = 1870.0 nM 5.73 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine