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Compound Detail

CHEMBL426270

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I.O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426270
Phase Preclinical
Structure Type MOL
InChI Key XWAHGAJYBGSLFW-UHFFFAOYSA-N
Parent Compound CHEMBL190434
Active Moiety CHEMBL190434
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.51
ALogP
6
HBA
2
HBD
91.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26IN3O4S
MW 567.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 800.0 nM 6.1 Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in P... 16078828

Literature References

PubMed DOI Target Context # Activities
16078828 10.1021/jm0502891 Poly [ADP-ribose] polymerase 1 2

Data from ChEMBL 36 via Core Engine