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Compound Detail

CHEMBL16861

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Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16861
Phase Preclinical
Structure Type MOL
InChI Key OPHKKQQCOYMLPW-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
3.77
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O2
MW 236.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.10

Activity Summary

IC50 16 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 7.33 7.305 46.8 4
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.72 6.3375 190.0 4
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.62 5.62 2380.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.15 4.8725 7079.5 4
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 4.56 4.56 27542.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 46.77 nM 7.33 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 47.0 nM 7.33 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 52.48 nM 7.28 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 52.0 nM 7.28 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 190.55 nM 6.72 Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 190.0 nM 6.72 Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 1100.0 nM 5.96 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 1122.02 nM 5.95 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Amine oxidase [flavin-containing] B IC50 = 2380.0 nM 5.62 Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyr... 20045650
Poly [ADP-ribose] polymerase 1 IC50 = 7079.46 nM 5.15 Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 1 IC50 = 7100.0 nM 5.15 Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 1 IC50 = 25000.0 nM 4.6 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Poly [ADP-ribose] polymerase 1 IC50 = 25703.96 nM 4.59 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Poly [ADP-ribose] polymerase 2 IC50 = 27542.29 nM 4.56 Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 2 IC50 = 27800.0 nM 4.56 Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence as... 24116873

Literature References

PubMed DOI Target Context # Activities
35576701 10.1016/j.ejmech.2022.114332 Cytochrome P450 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase 1 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-2 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-1 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase 2 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase 1 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-2 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-1 2
35576701 10.1016/j.ejmech.2022.114332 Unchecked 1
14980657 10.1016/j.bmcl.2003.12.087 Prostaglandin G/H synthase 2 1
25278230 10.1016/j.bmcl.2014.09.028 No relevant target 1
24116873 10.1021/jm401463y HEK293 1
24116873 10.1021/jm401463y Unchecked 1
23574272 10.1021/jm3018783 Unchecked 1
20045650 10.1016/j.bmc.2009.12.029 Amine oxidase [flavin-containing] A 1
20045650 10.1016/j.bmc.2009.12.029 Amine oxidase [flavin-containing] B 1
20045650 10.1016/j.bmc.2009.12.029 Unchecked 1
8523407 10.1021/jm00025a011 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine