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Compound Detail

CHEMBL4076034

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COc1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076034
Phase Preclinical
Structure Type MOL
InChI Key FRMYHFABGOUZJS-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
4.74
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O2
MW 348.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.76

Activity Summary

IC50 4 meas. best 7.7
Ki 4 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 Ki 8.19 7.85 6.4 2
Cholinesterase
CHEMBL1914
 IC50 7.7 7.7 20.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 6.68 6.435 210.0 2
Acetylcholinesterase
CHEMBL220
 IC50 5.66 5.66 2200.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.43 5.43 3700.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase Ki = 6.4 nM 8.19 Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... 31376562
Cholinesterase IC50 = 20.0 nM 7.7 Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretrea... 28400237
Cholinesterase Ki = 31.0 nM 7.51 Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... 31376562
Acetylcholinesterase Ki = 210.0 nM 6.68 Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub... 31376562
Acetylcholinesterase Ki = 640.0 nM 6.19 Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh... 31376562
Acetylcholinesterase IC50 = 2200.0 nM 5.66 Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated ... 28400237
Cytochrome P450 3A4 IC50 = 3700.0 nM 5.43 Inhibition of recombinant human CYP3A4 expressed in insect cells using DBOMF as ... 28400237
Cytochrome P450 1A2 IC50 = 33000.0 nM 4.48 Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as ... 28400237

Literature References

PubMed DOI Target Context # Activities
28400237 10.1016/j.bmcl.2017.04.006 Cytochrome P450 1A2 2
28400237 10.1016/j.bmcl.2017.04.006 Cytochrome P450 3A4 2
31376562 10.1016/j.ejmech.2019.07.053 Cholinesterase 2
31376562 10.1016/j.ejmech.2019.07.053 Acetylcholinesterase 2
28400237 10.1016/j.bmcl.2017.04.006 Acetylcholinesterase 1
28400237 10.1016/j.bmcl.2017.04.006 Cholinesterase 1
28371641 10.1016/j.ejmech.2017.03.062 SH-SY5Y 1
28371641 10.1016/j.ejmech.2017.03.062 Amyloid-beta precursor protein 1
28371641 10.1016/j.ejmech.2017.03.062 Unchecked 1

Data from ChEMBL 36 via Core Engine