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Compound Detail

CHEMBL194823

LIPOCRINE
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O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194823
Name LIPOCRINE
Phase Preclinical
Structure Type MOL
InChI Key QVGXTQPZHCDXRZ-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

478.1
MW (Da)
6.40
ALogP
5
HBA
2
HBD
54.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32ClN3OS2
MW 478.13
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.70

Activity Summary

IC50 13 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 9.6 8.2875 0.2 8
Cholinesterase
CHEMBL1914
 IC50 7.97 7.9667 10.8 3
No relevant target
CHEMBL2362975
 IC50 5.0 5.0 10000.0 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.253 nM 9.6 Inhibitory concentration against human recombinant acetylcholinesterase 15658850
Acetylcholinesterase IC50 = 0.25 nM 9.6 Inhibition of human AchE 18181565
Acetylcholinesterase IC50 = 0.253 nM 9.6 Inhibition of human recombinant AChE by Ellman's method 19813747
Acetylcholinesterase IC50 = 0.253 nM 9.6 Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine... 21924801
Acetylcholinesterase IC50 = 0.25 nM 9.6 Inhibition of AChE (unknown origin) 24131448
Acetylcholinesterase IC50 = 0.25 nM 9.6 Inhibition of AChE (unknown origin) 29605809
Cholinesterase IC50 = 10.8 nM 7.97 Inhibitory concentration against human recombinant butyrylcholinesterase 15658850
Cholinesterase IC50 = 10.8 nM 7.97 Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholin... 21924801
Cholinesterase IC50 = 11.0 nM 7.96 Inhibition of human recombinant BChE by Ellman's method 19813747
No relevant target IC50 = 10000.0 nM 5.0 Antioxidant activity assessed as reduction in oxidative stress 29605809
Acetylcholinesterase IC50 = 45000.0 nM 4.35 Inhibition of human AchE-induced amyloid beta aggregation 18181565
Acetylcholinesterase IC50 = 45000.0 nM 4.35 Inhibition of AChE (unknown origin)-mediated amyloid beta aggregation 24131448
Amyloid-beta precursor protein IC50 = 45000.0 nM 4.35 Inhibition of beta amyloid (unknown origin) deposition 29605809

Literature References

PubMed DOI Target Context # Activities
15658850 10.1021/jm049112h Homo sapiens 7
21924801 10.1016/j.ejmech.2011.09.001 SH-SY5Y 4
18181565 10.1021/jm7009364 Acetylcholinesterase 2
21924801 10.1016/j.ejmech.2011.09.001 Acetylcholinesterase 2
24131448 10.1021/jm400970m Acetylcholinesterase 2
15658850 10.1021/jm049112h Acetylcholinesterase 1
15658850 10.1021/jm049112h Cholinesterase 1
18181565 10.1021/jm7009364 Unchecked 1
19813747 10.1021/jm901123n Acetylcholinesterase 1
19813747 10.1021/jm901123n Cholinesterase 1
19813747 10.1021/jm901123n NON-PROTEIN TARGET 1
19813747 10.1021/jm901123n Unchecked 1
21924801 10.1016/j.ejmech.2011.09.001 Cholinesterase 1
29605809 10.1016/j.ejmech.2018.03.057 Acetylcholinesterase 1
29605809 10.1016/j.ejmech.2018.03.057 Amyloid-beta precursor protein 1
29605809 10.1016/j.ejmech.2018.03.057 No relevant target 1

Data from ChEMBL 36 via Core Engine