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Compound Detail

CHEMBL5191979

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c1ccc(C(OC2CCN(CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191979
Phase Preclinical
Structure Type MOL
InChI Key VPJWDMCKSJWQSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.59
ALogP
7
HBA
1
HBD
67.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N6O
MW 456.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 610.0 nM 6.21 Inhibition of PARP14 (unknown origin) 35608571

Literature References

PubMed DOI Target Context # Activities
35608571 10.1021/acs.jmedchem.2c00281 Protein mono-ADP-ribosyltransferase PARP14 1

Data from ChEMBL 36 via Core Engine