Compound Detail

CHEMBL3883629

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O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3883629
Phase	Preclinical
Structure Type	MOL
InChI Key	ARKAWIUZGYLJJK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.5

MW (Da)

5.66

ALogP

HBA

HBD

53.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	4.26	4.225	55280.0	2
Acetylcholinesterase CHEMBL4078	IC50	4.07	4.07	84380.0	1
Cholinesterase CHEMBL5763	IC50	4.0	4.0	99140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	55280.0	nM	4.26	Antioxidant activity assessed as inhibition of beta carotene/ linoleic acid pero...	27592396
No relevant target	IC50	=	64950.0	nM	4.19	Antioxidant activity assessed as DPPH free radical scavenging activity after 2 h...	27592396
Acetylcholinesterase	IC50	=	84380.0	nM	4.07	Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a...	27592396
Cholinesterase	IC50	=	99140.0	nM	4.0	Inhibition of horse serum butyrylcholinesterase by Ellman's method	27592396

PubMed	DOI	Target Context	# Activities
27592396	10.1016/j.ejmech.2016.08.037	No relevant target	4
27592396	10.1016/j.ejmech.2016.08.037	NON-PROTEIN TARGET	2
27592396	10.1016/j.ejmech.2016.08.037	Acetylcholinesterase	1
27592396	10.1016/j.ejmech.2016.08.037	Cholinesterase	1

Data from ChEMBL 36 via Core Engine