Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4089522

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089522
Phase Preclinical
Structure Type MOL
InChI Key UOHKZMQXEJGUES-HJWRWDBZSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
1.77
ALogP
4
HBA
2
HBD
95.7
PSA (Ų)
0.75
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 C21H21FN4O3
MW 396.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.64

Activity Summary

IC50 10 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 6.28 6.28 520.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.25 6.25 560.0 2
Protein mono-ADP-ribosyltransferase PARP16
CHEMBL4105981
 IC50 6.25 6.25 560.0 1
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 6.16 6.1567 700.0 3
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 5.57 5.57 2691.5 2
Protein mono-ADP-ribosyltransferase PARP12
CHEMBL2429709
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 520.0 nM 6.28 Inhibition of His6-tagged PARP15 (unknown origin) preincubated for 15 mins follo... 28495083
Poly [ADP-ribose] polymerase 1 IC50 = 560.0 nM 6.25 Inhibition of recombinant human full length His6-tagged PARP1 expressed in Esche... 28495083
Poly [ADP-ribose] polymerase 1 IC50 = 562.34 nM 6.25 Inhibition of recombinant human full length His6-tagged PARP1 expressed in Esche... 28495083
Protein mono-ADP-ribosyltransferase PARP16 IC50 = 560.0 nM 6.25 Inhibition of His6-tagged PARP16 (unknown origin) preincubated for 15 mins follo... 28495083
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 700.0 nM 6.16 Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to... 28495083
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 700.0 nM 6.16 Inhibition of full length recombinant His6-tagged PARP14 catalytic domain (unkno... 29748053
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 707.95 nM 6.15 Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to... 28495083
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 2700.0 nM 5.57 Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 132... 28495083
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 2691.53 nM 5.57 Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 132... 28495083
Protein mono-ADP-ribosyltransferase PARP12 IC50 = 8200.0 nM 5.09 Inhibition of His6-tagged PARP12 (unknown origin) preincubated for 15 mins follo... 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 2
28495083 10.1016/j.bmcl.2017.04.089 Protein mono-ADP-ribosyltransferase PARP12 1
28495083 10.1016/j.bmcl.2017.04.089 Protein mono-ADP-ribosyltransferase PARP15 1
28495083 10.1016/j.bmcl.2017.04.089 Protein mono-ADP-ribosyltransferase PARP16 1
29748053 10.1016/j.bmcl.2018.04.056 Protein mono-ADP-ribosyltransferase PARP14 1

Data from ChEMBL 36 via Core Engine