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Compound Detail

CHEMBL558796

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CC(C)N1CCN(CC(=O)Nc2cnc3c(c2)nc(O)c2ccccc23)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558796
Phase Preclinical
Structure Type MOL
InChI Key VMOBKPPLPPXEAM-UHFFFAOYSA-N
Parent Compound CHEMBL1196962
Active Moiety CHEMBL1196962
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
2.45
ALogP
6
HBA
2
HBD
81.6
PSA (Ų)
0.68
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 C21H26ClN5O2
MW 415.93
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.07 7.07 86.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 86.0 nM 7.07 Inhibitory activity against Poly (ADP-ribose) polymerase 1 12825952

Literature References

PubMed DOI Target Context # Activities
12825952 10.1021/jm030109s Poly [ADP-ribose] polymerase 1 1
12825952 10.1021/jm030109s P388 1

Data from ChEMBL 36 via Core Engine