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Compound Detail

CHEMBL2047528

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CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047528
Phase Preclinical
Structure Type MOL
InChI Key LPCKLAOPKGFZKH-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
6.20
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36N2O5
MW 528.65
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.60

Activity Summary

IC50 7 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 8.8 8.8 1.6 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.3 6.495 50.0 4
Acetylcholinesterase
CHEMBL220
 IC50 7.13 7.13 74.9 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.65 5.65 2260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1.57 nM 8.8 Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre... 24900454
Fatty-acid amide hydrolase 1 IC50 = 50.0 nM 7.3 Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... 24900454
Acetylcholinesterase IC50 = 74.9 nM 7.13 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 24900454
Fatty-acid amide hydrolase 1 IC50 = 183.1 nM 6.74 Inhibition of FAAH in rat brain membrane at pH 9 using N-arachidonoyl-[14C]-etha... 27309570
Fatty-acid amide hydrolase 1 IC50 = 280.0 nM 6.55 Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... 24900454
Fatty-acid amide hydrolase 1 IC50 = 2260.0 nM 5.65 Inhibition of human recombinant FAAH in assessed as hydrolysis of [14C]-anandami... 24900454
Fatty-acid amide hydrolase 1 IC50 = 4099.1 nM 5.39 Inhibition of FAAH in rat brain membrane at pH 7.4 using N-arachidonoyl-[14C]-et... 27309570

Literature References

PubMed DOI Target Context # Activities
24900454 10.1021/ml200313p Fatty-acid amide hydrolase 1 3
24900454 10.1021/ml200313p Acetylcholinesterase 3
24900454 10.1021/ml200313p Cholinesterase 3
27309570 10.1021/acs.jmedchem.6b00609 Fatty-acid amide hydrolase 1 3
27309570 10.1021/acs.jmedchem.6b00609 Acetylcholinesterase 2
27309570 10.1021/acs.jmedchem.6b00609 Cholinesterase 2
27309570 10.1021/acs.jmedchem.6b00609 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine