Compound Detail

CHEMBL3410951

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Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNc1c3c(nc4ccccc14)CCCC3)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3410951
Phase	Preclinical
Structure Type	MOL
InChI Key	GYSSCMBLUIEVHL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.6

MW (Da)

5.06

ALogP

HBA

HBD

83.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	7.52	7.52	30.4	1
Cholinesterase CHEMBL5763	IC50	7.38	7.38	41.3	1
Cholinesterase CHEMBL1914	IC50	7.25	7.235	56.3	2
Acetylcholinesterase CHEMBL4078	IC50	6.83	6.83	149.7	1
Acetylcholinesterase CHEMBL220	IC50	6.55	5.855	283.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	30.4	nM	7.52	Antioxidant activity assessed as DPPH scavenging activity after 30 mins by spect...	25656088
Cholinesterase	IC50	=	41.3	nM	7.38	Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ...	25656088
Cholinesterase	IC50	=	56.3	nM	7.25	Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate p...	25656088
Cholinesterase	IC50	=	60.0	nM	7.22	Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincu...	26503905
Acetylcholinesterase	IC50	=	149.7	nM	6.83	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	25656088
Acetylcholinesterase	IC50	=	283.8	nM	6.55	Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate...	25656088
Acetylcholinesterase	IC50	=	6970.0	nM	5.16	Inhibition of human recombinant AChE using acetylthiocholine as substrate preinc...	26503905

PubMed	DOI	Target Context	# Activities
25656088	10.1016/j.ejmech.2015.01.058	Cholinesterase	2
25656088	10.1016/j.ejmech.2015.01.058	Acetylcholinesterase	2
25656088	10.1016/j.ejmech.2015.01.058	Unchecked	2
26503905	10.1021/acs.jmedchem.5b01325	No relevant target	2
25656088	10.1016/j.ejmech.2015.01.058	No relevant target	1
26503905	10.1021/acs.jmedchem.5b01325	Acetylcholinesterase	1
26503905	10.1021/acs.jmedchem.5b01325	Cholinesterase	1
26503905	10.1021/acs.jmedchem.5b01325	Cholinesterases; ACHE & BCHE	1

Data from ChEMBL 36 via Core Engine