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Compound Detail

CHEMBL5563046

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CC(C(=O)N1CCN(c2ncc(Br)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563046
Phase Preclinical
Structure Type MOL
InChI Key NATLRWIJGNYJCQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.3
MW (Da)
1.60
ALogP
7
HBA
1
HBD
110.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20BrN7O2
MW 458.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase TIPARP
CHEMBL2380188
 IC50 7.65 7.65 22.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 22.3 nM 7.65 Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplat... 38059836

Literature References

PubMed DOI Target Context # Activities
38059836 10.1021/acs.jmedchem.3c01764 Protein mono-ADP-ribosyltransferase TIPARP 2

Data from ChEMBL 36 via Core Engine