Compound Detail

CHEMBL3410957

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3410957
Phase	Preclinical
Structure Type	MOL
InChI Key	HEGWZHATVPIKRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

585.8

MW (Da)

8.18

ALogP

HBA

HBD

83.5

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	7.37	7.37	43.2	1
Cholinesterase CHEMBL1914	IC50	6.96	6.96	110.1	1
Cholinesterase CHEMBL5763	IC50	6.58	6.58	262.8	1
Acetylcholinesterase CHEMBL4078	IC50	6.41	6.41	386.9	1
Acetylcholinesterase CHEMBL220	IC50	6.34	6.34	453.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	43.2	nM	7.37	Antioxidant activity assessed as DPPH scavenging activity after 30 mins by spect...	25656088
Cholinesterase	IC50	=	110.1	nM	6.96	Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate p...	25656088
Cholinesterase	IC50	=	262.8	nM	6.58	Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ...	25656088
Acetylcholinesterase	IC50	=	386.9	nM	6.41	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	25656088
Acetylcholinesterase	IC50	=	453.3	nM	6.34	Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate...	25656088

PubMed	DOI	Target Context	# Activities
25656088	10.1016/j.ejmech.2015.01.058	Acetylcholinesterase	2
25656088	10.1016/j.ejmech.2015.01.058	Unchecked	2
25656088	10.1016/j.ejmech.2015.01.058	Cholinesterase	2
25656088	10.1016/j.ejmech.2015.01.058	No relevant target	1

Data from ChEMBL 36 via Core Engine