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Compound Detail

CHEMBL395808

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COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395808
Phase Preclinical
Structure Type MOL
InChI Key KTFLFGFPJQSPNR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
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 0.69

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 800.0 nM 6.1 Inhibition of recombinant human CK2 using RRRDDDSDDD as substrate after 20 mins ... 24011954
Unchecked IC50 = 3140.0 nM 5.5 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -

Literature References

PubMed DOI Target Context # Activities
17166721 10.1016/j.bmc.2006.11.037 NON-PROTEIN TARGET 3
25190466 10.1016/j.bmcl.2014.07.093 Nuclear factor NF-kappa-B complex 2
25262941 10.1016/j.bmc.2014.08.038 Melanocortin receptor 4 2
25262941 10.1016/j.bmc.2014.08.038 Melanocortin receptor 3 2
25262941 10.1016/j.bmc.2014.08.038 Adrenocorticotropic hormone receptor 2
25262941 10.1016/j.bmc.2014.08.038 Melanocyte-stimulating hormone receptor 2
24011954 10.1016/j.bmc.2013.08.013 Casein kinase II 2
25262941 10.1016/j.bmc.2014.08.038 Neuromedin-U receptor 2 1
21907578 10.1016/j.bmcl.2011.08.077 Unchecked 1
25262941 10.1016/j.bmc.2014.08.038 Melanocortin receptor 5 1
25262941 10.1016/j.bmc.2014.08.038 Neuromedin-U receptor 1 1
25262941 10.1016/j.bmc.2014.08.038 5-hydroxytryptamine receptor 2C 1
25262941 10.1016/j.bmc.2014.08.038 Orexin receptor type 2 1
25262941 10.1016/j.bmc.2014.08.038 Melanin-concentrating hormone receptor 1 1
25262941 10.1016/j.bmc.2014.08.038 Muscarinic acetylcholine receptor M1 1
25262941 10.1016/j.bmc.2014.08.038 D(1A) dopamine receptor 1
25262941 10.1016/j.bmc.2014.08.038 D(1B) dopamine receptor 1
25262941 10.1016/j.bmc.2014.08.038 Adenosine receptor A1 1
25262941 10.1016/j.bmc.2014.08.038 Adenosine receptor A2a 1
25262941 10.1016/j.bmc.2014.08.038 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine