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Compound Detail

CHEMBL2431867

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CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431867
Phase Preclinical
Structure Type MOL
InChI Key PYTOHIUBXSJKQH-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
4.58
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.68
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 C18H16O2
MW 264.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.14

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 8.22 8.22 6.0 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.14 7.14 72.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 5.83 5.83 1497.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 4.72 4.72 19054.6 2
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 4.46 4.46 34673.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 6.026 nM 8.22 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 6.0 nM 8.22 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 72.44 nM 7.14 Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 72.0 nM 7.14 Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli... 24116873
Histone deacetylase 6 IC50 = 1497.0 nM 5.83 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Poly [ADP-ribose] polymerase 1 IC50 = 19054.61 nM 4.72 Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 1 IC50 = 19100.0 nM 4.72 Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 2 IC50 = 34673.69 nM 4.46 Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 2 IC50 = 34900.0 nM 4.46 Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence as... 24116873

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase 1 3
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-2 3
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase 2 3
24116873 10.1021/jm401463y Unchecked 3
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-1 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/EOS300108 HepG2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
24116873 10.1021/jm401463y HEK293 1
24116873 10.1021/jm401463y Protein mono-ADP-ribosyltransferase PARP4 1
24116873 10.1021/jm401463y Protein mono-ADP-ribosyltransferase PARP15 1
24116873 10.1021/jm401463y Protein mono-ADP-ribosyltransferase PARP10 1

Data from ChEMBL 36 via Core Engine