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Compound Detail

CHEMBL203884

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CN(CCc1c[nH]cn1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203884
Phase Preclinical
Structure Type MOL
InChI Key RELCWZCJWRFMJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.09
ALogP
3
HBA
3
HBD
93.9
PSA (Ų)
0.48
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 C24H23N5O2
MW 413.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.79 6.79 161.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 161.0 nM 6.79 Inhibition of recombinant human PARP1 16359865

Literature References

PubMed DOI Target Context # Activities
16359865 10.1016/j.bmcl.2005.11.086 PC-12 2
16359865 10.1016/j.bmcl.2005.11.086 Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine