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Compound Detail

CHEMBL4069447

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Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069447
Phase Preclinical
Structure Type MOL
InChI Key VADYPHREEXKWAX-UHFFFAOYSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
4.60
ALogP
5
HBA
3
HBD
116.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23N5O3
MW 477.52
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.63

Activity Summary

IC50 17 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 10.0 10.0 0.1 4
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 8.29 8.29 5.1 2
Unchecked
CHEMBL612545
 IC50 7.43 7.43 37.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.19 5.19 6456.5 3
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 4.94 4.94 11481.5 2
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.35 4.345 45000.0 2
Protein mono-ADP-ribosyltransferase PARP4
CHEMBL6142
 IC50 4.19 4.19 64565.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.1 nM 10.0 Inhibition of TNKS2 (unknown origin) 27983846
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.1 nM 10.0 Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 res... 27983846
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.1 nM 10.0 Inhibition of human TNKS2 (873 to 1162 residues) measured after 15 hrs in presen... 33822624
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.1 nM 10.0 Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 res... 27983846
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 5.129 nM 8.29 Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residu... 27983846
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 5.1 nM 8.29 Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residu... 27983846
Unchecked IC50 = 37.15 nM 7.43 Inhibition of tankyrase (unknown origin) expressed in TCF/LEF-HEK293 cells asses... 27983846
Unchecked IC50 = 37.0 nM 7.43 Inhibition of tankyrase (unknown origin) expressed in TCF/LEF-HEK293 cells asses... 27983846
Poly [ADP-ribose] polymerase 1 IC50 = 6456.54 nM 5.19 Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expresse... 27983846
Poly [ADP-ribose] polymerase 1 IC50 = 6500.0 nM 5.19 Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expresse... 27983846
Poly [ADP-ribose] polymerase 1 IC50 = 6500.0 nM 5.19 Inhibition of PARP1 (unknown origin) 27983846
Poly [ADP-ribose] polymerase 2 IC50 = 11481.54 nM 4.94 Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) ... 27983846
Poly [ADP-ribose] polymerase 2 IC50 = 11600.0 nM 4.94 Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) ... 27983846
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 45000.0 nM 4.35 Inhibition of PARP3 (unknown origin) 27983846
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 45708.82 nM 4.34 Inhibition of PARP3 (unknown origin) 27983846
Protein mono-ADP-ribosyltransferase PARP4 IC50 = 64565.42 nM 4.19 Inhibition of PARP4 (unknown origin) 27983846
Protein mono-ADP-ribosyltransferase PARP4 IC50 = 65000.0 nM 4.19 Inhibition of PARP4 (unknown origin) 27983846

Literature References

PubMed DOI Target Context # Activities
27983846 10.1021/acs.jmedchem.6b01574 Unchecked 6
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase tankyrase-2 3
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase 1 3
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase tankyrase-1 2
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP4 2
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP3 2
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase 2 2
27983846 10.1021/acs.jmedchem.6b01574 DLD-1 2
27983846 10.1021/acs.jmedchem.6b01574 3T3-L1 1
27983846 10.1021/acs.jmedchem.6b01574 HEK293 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP16 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP15 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP14 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP12 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP10 1
33822624 10.1021/acs.jmedchem.0c01799 Poly [ADP-ribose] polymerase tankyrase-2 1

Data from ChEMBL 36 via Core Engine