Compound Detail

CHEMBL3885375

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Cc1ccc(C(=O)NN=C2CC(c3ccccc3)NC(c3ccccc3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3885375
Phase	Preclinical
Structure Type	MOL
InChI Key	RTTQSGJLKJCOQE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.5

MW (Da)

4.95

ALogP

HBA

HBD

53.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	IC50	4.3	4.3	50100.0	1
No relevant target CHEMBL2362975	IC50	4.27	4.2067	53290.0	3
Acetylcholinesterase CHEMBL4078	IC50	4.12	4.12	74940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	50100.0	nM	4.3	Inhibition of horse serum butyrylcholinesterase by Ellman's method	27592396
No relevant target	IC50	=	53290.0	nM	4.27	Antioxidant activity assessed as DPPH free radical scavenging activity after 2 h...	27592396
No relevant target	IC50	=	64140.0	nM	4.19	Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot...	27592396
No relevant target	IC50	=	69030.0	nM	4.16	Antioxidant activity assessed as inhibition of beta carotene/ linoleic acid pero...	27592396
Acetylcholinesterase	IC50	=	74940.0	nM	4.12	Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a...	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