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Compound Detail

CHEMBL4126054

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NC(=O)c1ccc(Oc2cccc(C(N)=O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126054
Phase Preclinical
Structure Type MOL
InChI Key PMOXYDXLQIUWHL-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
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 -0.88

Activity Summary

IC50 9 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 6.32 6.3 480.0 3
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 5.77 5.77 1700.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.77 5.77 1700.0 1
HeLa
CHEMBL399
 IC50 5.75 5.75 1800.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.19 5.19 6500.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 4.68 4.68 21000.0 1
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 480.0 nM 6.32 Inhibition of C-terminal his-tagged human PARP10 expressed in Escherichia coli R... 35608571
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 512.86 nM 6.29 Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... 29748053
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 510.0 nM 6.29 Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... 29748053
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 1700.0 nM 5.77 Inhibition of N-terminal his-tagged human PARP15 expressed in Escherichia coli R... 35608571
Poly [ADP-ribose] polymerase 2 IC50 = 1700.0 nM 5.77 Inhibition of N-terminal his-tagged human PARP2 expressed in Escherichia coli Ro... 35608571
HeLa IC50 = 1800.0 nM 5.75 Cytoprotective activity against human HeLa cells assessed as rescue of PARP10-in... 35608571
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 6500.0 nM 5.19 Inhibition of N-terminal his-tagged human TNKS2 expressed in Escherichia coli Ro... 35608571
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 21000.0 nM 4.68 Inhibition of N-terminal his-tagged human TNKS1 expressed in Escherichia coli Ro... 35608571
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 41000.0 nM 4.39 Inhibition of N-terminal his-tagged human PARP14 expressed in Escherichia coli R... 35608571

Literature References

PubMed DOI Target Context # Activities
29748053 10.1016/j.bmcl.2018.04.056 Protein mono-ADP-ribosyltransferase PARP10 2
29748053 10.1016/j.bmcl.2018.04.056 Unchecked 1
35608571 10.1021/acs.jmedchem.2c00281 Protein mono-ADP-ribosyltransferase PARP10 1
35608571 10.1021/acs.jmedchem.2c00281 Protein mono-ADP-ribosyltransferase PARP15 1
35608571 10.1021/acs.jmedchem.2c00281 Protein mono-ADP-ribosyltransferase PARP14 1
35608571 10.1021/acs.jmedchem.2c00281 Poly [ADP-ribose] polymerase tankyrase-1 1
35608571 10.1021/acs.jmedchem.2c00281 Poly [ADP-ribose] polymerase tankyrase-2 1
35608571 10.1021/acs.jmedchem.2c00281 Poly [ADP-ribose] polymerase 1 1
35608571 10.1021/acs.jmedchem.2c00281 Poly [ADP-ribose] polymerase 2 1
35608571 10.1021/acs.jmedchem.2c00281 HeLa 1

Data from ChEMBL 36 via Core Engine