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Compound Detail

CHEMBL4098188

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O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098188
Phase Preclinical
Structure Type MOL
InChI Key HILQRGHXDPSDBM-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.29
ALogP
5
HBA
3
HBD
116.8
PSA (Ų)
0.35
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 C27H21N5O3
MW 463.50
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.64

Activity Summary

IC50 15 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 9.7 9.6967 0.2 3
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 8.04 8.04 9.1 2
Unchecked
CHEMBL612545
 IC50 7.54 7.54 28.8 2
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.16 5.16 6900.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.09 5.085 8200.0 2
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.4 4.4 39810.7 2
Protein mono-ADP-ribosyltransferase PARP4
CHEMBL6142
 IC50 4.16 4.16 69000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.2 nM 9.7 Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 res... 27983846
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.2 nM 9.7 Inhibition of human TNKS2 (873 to 1162 residues) measured after 15 hrs in presen... 33822624
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.2042 nM 9.69 Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 res... 27983846
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 9.12 nM 8.04 Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residu... 27983846
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 9.1 nM 8.04 Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residu... 27983846
Unchecked IC50 = 28.84 nM 7.54 Inhibition of tankyrase (unknown origin) expressed in TCF/LEF-HEK293 cells asses... 27983846
Unchecked IC50 = 29.0 nM 7.54 Inhibition of tankyrase (unknown origin) expressed in TCF/LEF-HEK293 cells asses... 27983846
Poly [ADP-ribose] polymerase 2 IC50 = 6918.31 nM 5.16 Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) ... 27983846
Poly [ADP-ribose] polymerase 2 IC50 = 6900.0 nM 5.16 Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) ... 27983846
Poly [ADP-ribose] polymerase 1 IC50 = 8200.0 nM 5.09 Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expresse... 27983846
Poly [ADP-ribose] polymerase 1 IC50 = 8317.64 nM 5.08 Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expresse... 27983846
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 39810.72 nM 4.4 Inhibition of PARP3 (unknown origin) 27983846
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 40000.0 nM 4.4 Inhibition of PARP3 (unknown origin) 27983846
Protein mono-ADP-ribosyltransferase PARP4 IC50 = 69183.1 nM 4.16 Inhibition of PARP4 (unknown origin) 27983846
Protein mono-ADP-ribosyltransferase PARP4 IC50 = 69000.0 nM 4.16 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 2
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 Poly [ADP-ribose] polymerase 1 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