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Compound Detail

CHEMBL3594137

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

Basic Information

ChEMBL ID CHEMBL3594137
Phase Preclinical
Structure Type MOL
InChI Key ZKKFHBDYTOSSFW-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
3.84
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O
MW 280.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.82 6.815 150.0 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.21 6.21 620.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 150.0 nM 6.82 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 154.88 nM 6.81 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 620.0 nM 6.21 Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incub... 26183543
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 34000.0 nM 4.47 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
38784470 10.1039/d3md00600j HT-29 2
38784470 10.1039/d3md00600j MCF-10A 2
38784470 10.1039/d3md00600j MIA PaCa-2 2
38784470 10.1039/d3md00600j Unchecked 2
38784470 10.1039/d3md00600j BE(2)-C 2
38784470 10.1039/d3md00600j DU-145 2
38784470 10.1039/d3md00600j A-431 2
38784470 10.1039/d3md00600j NCI-H460 2
38784470 10.1039/d3md00600j A2780 2
38784470 10.1039/d3md00600j MCF7 2
38784470 10.1039/d3md00600j U-87 MG 2
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase 2 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP10 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 PARP4 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP3 1
26183543 10.1016/j.bmc.2015.06.063 Unchecked 1
26183543 10.1016/j.bmc.2015.06.063 HEK293 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase tankyrase-1 1

Data from ChEMBL 36 via Core Engine