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Compound Detail

CHEMBL4068366

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NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068366
Phase Preclinical
Structure Type MOL
InChI Key GGQAXNFSEUSJJE-HJWRWDBZSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
2.28
ALogP
4
HBA
2
HBD
95.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN4O3
MW 412.88
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.57

Activity Summary

IC50 7 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 6.8 6.6033 160.0 3
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.66 6.655 220.0 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.05 6.03 900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 160.0 nM 6.8 Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to... 28495083
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 160.0 nM 6.8 Inhibition of full length recombinant His6-tagged PARP14 catalytic domain (unkno... 29748053
Poly [ADP-ribose] polymerase 1 IC50 = 220.0 nM 6.66 Inhibition of recombinant human full length His6-tagged PARP1 expressed in Esche... 28495083
Poly [ADP-ribose] polymerase 1 IC50 = 223.87 nM 6.65 Inhibition of recombinant human full length His6-tagged PARP1 expressed in Esche... 28495083
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 616.6 nM 6.21 Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to... 28495083
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 900.0 nM 6.05 Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 132... 28495083
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 977.24 nM 6.01 Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 132... 28495083

Literature References

PubMed DOI Target Context # Activities
28495083 10.1016/j.bmcl.2017.04.089 Protein mono-ADP-ribosyltransferase PARP14 2
28495083 10.1016/j.bmcl.2017.04.089 Poly [ADP-ribose] polymerase 1 2
28495083 10.1016/j.bmcl.2017.04.089 Poly [ADP-ribose] polymerase tankyrase-1 2
28495083 10.1016/j.bmcl.2017.04.089 Unchecked 1
29748053 10.1016/j.bmcl.2018.04.056 Protein mono-ADP-ribosyltransferase PARP14 1

Data from ChEMBL 36 via Core Engine