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Compound Detail

CHEMBL456881

DEOXYVASICINONE
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O=c1c2ccccc2nc2n1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456881
Name DEOXYVASICINONE
Phase Preclinical
Structure Type MOL
InChI Key VARHXCYGZKSOOO-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

186.2
MW (Da)
1.34
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H10N2O
MW 186.21
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.18

Activity Summary

IC50 15 meas. best 5.37
EC50 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.37 5.37 4320.0 1
Protein RecA
CHEMBL1741171
 EC50 4.94 4.94 11600.0 1
Cholinesterase
CHEMBL1914
 IC50 4.75 4.6125 17820.0 4
Acetylcholinesterase
CHEMBL4078
 IC50 4.62 4.44 24000.0 3
Cholinesterase
CHEMBL5763
 IC50 4.6 4.6 25000.0 3
Acetylcholinesterase
CHEMBL220
 IC50 4.45 4.295 35160.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase HKDC1 IC50 = 4320.0 nM 5.37 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Protein RecA EC50 = 11600.0 nM 4.94 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Cholinesterase IC50 = 17820.0 nM 4.75 Inhibition of BuChE (unknown origin) 34742016
Cholinesterase IC50 = 17820.0 nM 4.75 Inhibition of BChE (unknown origin) 38701714
Acetylcholinesterase IC50 = 24000.0 nM 4.62 Inhibition of electric eel AChE by Ellman's method 34153471
Acetylcholinesterase IC50 = 24000.0 nM 4.62 Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate prei... 34304133
Cholinesterase IC50 = 25100.0 nM 4.6 Inhibition of BuchE 18524585
Cholinesterase IC50 = 25000.0 nM 4.6 Inhibition of equine serum BuChE by Ellman's method 34153471
Cholinesterase IC50 = 25000.0 nM 4.6 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 34304133
Cholinesterase IC50 = 25100.0 nM 4.6 Inhibition of equine serum BuChE 38052155
Acetylcholinesterase IC50 = 35160.0 nM 4.45 Inhibition of AChE (unknown origin) 34742016
Acetylcholinesterase IC50 = 35160.0 nM 4.45 Inhibition of AChE (unknown origin) 38701714
Cholinesterase IC50 = 45100.0 nM 4.35 Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition... 28923380
Acetylcholinesterase IC50 = 62500.0 nM 4.2 Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition... 28923380
Acetylcholinesterase IC50 = 82500.0 nM 4.08 Inhibition of AchE 18524585
Acetylcholinesterase IC50 = 82500.0 nM 4.08 Inhibition of electric eel AChE 38052155

Literature References

PubMed DOI Target Context # Activities
38052155 10.1016/j.ejmech.2023.116013 ADMET 2
34304133 10.1016/j.bmc.2021.116311 Acetylcholinesterase 2
33137375 10.1016/j.bmcl.2020.127659 Cholinesterase 1
38052155 10.1016/j.ejmech.2023.116013 Cholinesterase 1
34304133 10.1016/j.bmc.2021.116311 Unchecked 1
34304133 10.1016/j.bmc.2021.116311 Cholinesterase 1
34153471 10.1016/j.bmcl.2021.128212 Amyloid-beta precursor protein 1
34153471 10.1016/j.bmcl.2021.128212 Cholinesterase 1
34153471 10.1016/j.bmcl.2021.128212 Acetylcholinesterase 1
33137375 10.1016/j.bmcl.2020.127659 Amyloid-beta precursor protein 1
33137375 10.1016/j.bmcl.2020.127659 Acetylcholinesterase 1
18524585 10.1016/j.bmcl.2008.05.039 Cholinesterase 1
28923380 10.1016/j.ejmech.2017.09.008 Amyloid-beta precursor protein 1
28923380 10.1016/j.ejmech.2017.09.008 Cholinesterases; ACHE & BCHE 1
28923380 10.1016/j.ejmech.2017.09.008 Cholinesterase 1
28923380 10.1016/j.ejmech.2017.09.008 Acetylcholinesterase 1
29229205 10.1016/j.bmcl.2017.12.003 HL-60 1
29229205 10.1016/j.bmcl.2017.12.003 SGC-7901 1
29229205 10.1016/j.bmcl.2017.12.003 PC-3 1
- 10.1007/s00044-006-0141-7 Tissue 1

Data from ChEMBL 36 via Core Engine