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Compound Detail

CHEMBL5205409

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CCc1cc2ncc(CN3CC4CCC(C3)N4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205409
Phase Preclinical
Structure Type MOL
InChI Key NUNVSSQIAWYGLS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.09
ALogP
6
HBA
2
HBD
94.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O2
MW 432.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 41.0 nM 7.39 Inhibition of PARP-1 (unknown origin) 36343904

Literature References

PubMed DOI Target Context # Activities
36343904 10.1016/j.bmcl.2022.129046 Poly [ADP-ribose] polymerase 1 2
36343904 10.1016/j.bmcl.2022.129046 Poly [ADP-ribose] polymerase 2 2

Data from ChEMBL 36 via Core Engine