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Compound Detail

CHEMBL3594136

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CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3594136
Phase Preclinical
Structure Type MOL
InChI Key NYTCUHJCCYJJIL-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.66
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O
MW 266.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.50

Activity Summary

IC50 4 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.64 6.635 230.0 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 5.96 5.96 1100.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 230.0 nM 6.64 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 234.42 nM 6.63 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 1100.0 nM 5.96 Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incub... 26183543
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 50000.0 nM 4.3 Inhibition of full-length human ARTD3 using 500 nM NAD substrate after 1 hrs inc... 26183543

Literature References

PubMed DOI Target Context # Activities
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase tankyrase-2 4
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase 2 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase 1 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase tankyrase-1 1
26183543 10.1016/j.bmc.2015.06.063 HEK293 1
26183543 10.1016/j.bmc.2015.06.063 Unchecked 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP3 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP4 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP15 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP10 1

Data from ChEMBL 36 via Core Engine