Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL16751

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16751
Phase Preclinical
Structure Type MOL
InChI Key SQVXWIUVAILQRH-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.17
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O4
MW 268.27
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.68

Activity Summary

IC50 6 meas. best 7.46
EC50 1 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 EC50 7.69 7.69 20.5 1
Acetylcholinesterase
CHEMBL3199
 IC50 7.46 7.46 35.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.35 6.345 450.0 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.25 6.25 560.0 2
No relevant target
CHEMBL2362975
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target EC50 = 20.5 nM 7.69 Antioxidant activity assessed as DPPH radical scavenging activity by spectrophot... 29089261
Acetylcholinesterase IC50 = 35.0 nM 7.46 Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spec... 29089261
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 450.0 nM 6.35 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 457.09 nM 6.34 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 562.34 nM 6.25 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 560.0 nM 6.25 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
No relevant target IC50 = 42000.0 nM 4.38 Anti-glycosylation activity using BSA assessed as inhibition of AGE formation me... 29089261

Literature References

PubMed DOI Target Context # Activities
21073191 10.1021/jm101206p BDNF/NT-3 growth factors receptor 2
23574272 10.1021/jm3018783 Unchecked 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-2 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-1 2
29089261 10.1016/j.bmc.2017.09.012 No relevant target 2
14980657 10.1016/j.bmcl.2003.12.087 Prostaglandin G/H synthase 2 1
469554 10.1021/np50001a002 L1210 1
20565070 10.1021/np1000945 NON-PROTEIN TARGET 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
- 10.1007/s00044-011-9570-z Avian myoblastosis virus polyprotein II 1
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase 1 1
27061673 10.1016/j.bmc.2016.03.064 Glutaminyl-peptide cyclotransferase 1
29089261 10.1016/j.bmc.2017.09.012 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine