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Compound Detail

CHEMBL1438938

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NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1438938
Phase Preclinical
Structure Type MOL
InChI Key XZRCQWLPMXFGHE-UHFFFAOYSA-N
8
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
1.68
ALogP
3
HBA
2
HBD
95.4
PSA (Ų)
0.87
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 C14H12N2O3
MW 256.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.51

Activity Summary

IC50 25 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.53 6.505 295.0 2
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 6.48 6.1845 329.0 11
HeLa
CHEMBL399
 IC50 5.87 5.87 1350.0 1
Protein mono-ADP-ribosyltransferase PARP11
CHEMBL2380189
 IC50 5.68 5.68 2089.3 2
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 5.38 5.38 4170.0 1
Protein mono-ADP-ribosyltransferase PARP16
CHEMBL4105981
 IC50 5.38 5.38 4200.0 1
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 5.0 4.7583 10000.0 6
Protein mono-ADP-ribosyltransferase PARP4
CHEMBL6142
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 295.0 nM 6.53 Inhibition of PARP15 Y576L mutant (unknown origin) expressed in Escherichia coli... 35608571
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 329.0 nM 6.48 Inhibition of full length recombinant His6-tagged PARP10 catalytic domain (unkno... 29748053
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 330.0 nM 6.48 Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expresse... 30006177
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 330.0 nM 6.48 Inhibition of human 6His-tagged PARP10 (809 to 1017 residues) expressed in Esche... 35500474
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 330.0 nM 6.48 Inhibition of PARP10 (unknown origin) expressed in Escherichia coli Rosette2 (DE... 35608571
Unchecked IC50 = 330.0 nM 6.48 Inhibition of PAR10 (unknown origin) incubated for 4 hrs by Western blot analysi... 36598465
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 600.0 nM 6.22 Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) R931A mu... 30006177
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 645.65 nM 6.19 Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... 29748053
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 640.0 nM 6.19 Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... 29748053
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 1300.0 nM 5.89 Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ... 30655950
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 1318.26 nM 5.88 Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ... 30655950
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 1350.0 nM 5.87 Inhibition of PARP10 in human HeLa cells assessed as increase in cell colonies i... 35500474
HeLa IC50 = 1350.0 nM 5.87 Cytoprotective activity against human HeLa cells assessed as rescue of PARP10-in... 35608571
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 1350.0 nM 5.87 Inhibition of ARTD10 (unknown origin)-induced cell death expressed in human HeLa... 30006177
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 2100.0 nM 5.68 Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ... 30655950
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 2089.3 nM 5.68 Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ... 30655950
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 4170.0 nM 5.38 Inhibition of full length recombinant His6-tagged PARP15 catalytic domain (unkno... 29748053
Protein mono-ADP-ribosyltransferase PARP16 IC50 = 4200.0 nM 5.38 Inhibition of N-terminal His-tagged human ARTD15 (1 to 280 residues) expressed i... 30006177
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 10000.0 nM 5.0 Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom... 29748053
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 10000.0 nM 5.0 Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom... 29748053

Literature References

PubMed DOI Target Context # Activities
29748053 10.1016/j.bmcl.2018.04.056 Unchecked 5
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP10 4
29748053 10.1016/j.bmcl.2018.04.056 Protein mono-ADP-ribosyltransferase PARP10 3
29748053 10.1016/j.bmcl.2018.04.056 Protein mono-ADP-ribosyltransferase PARP14 3
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP11 2
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP10 2
35500474 10.1016/j.ejmech.2022.114362 Protein mono-ADP-ribosyltransferase PARP10 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 HEK-293T 2
29748053 10.1016/j.bmcl.2018.04.056 Poly [ADP-ribose] polymerase 1 2
30006177 10.1016/j.ejmech.2018.06.047 Poly [ADP-ribose] polymerase 2 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP3 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP4 1
30006177 10.1016/j.ejmech.2018.06.047 Poly [ADP-ribose] polymerase tankyrase-1 1
29748053 10.1016/j.bmcl.2018.04.056 Poly [ADP-ribose] polymerase tankyrase-2 1
29748053 10.1016/j.bmcl.2018.04.056 Poly [ADP-ribose] polymerase 2 1
29748053 10.1016/j.bmcl.2018.04.056 Poly [ADP-ribose] polymerase tankyrase-1 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP12 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine