Compound Detail

CHEMBL3884920

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COc1ccc(C(=O)NN=C2CC(c3ccccc3)NC(c3ccccc3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3884920
Phase	Preclinical
Structure Type	MOL
InChI Key	YFVRQFBSOWLFTB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

4.65

ALogP

HBA

HBD

62.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	4.55	4.3767	27920.0	3
Acetylcholinesterase CHEMBL4078	IC50	4.04	4.04	92230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	27920.0	nM	4.55	Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot...	27592396
No relevant target	IC50	=	34460.0	nM	4.46	Antioxidant activity assessed as inhibition of beta carotene/ linoleic acid pero...	27592396
No relevant target	IC50	=	75810.0	nM	4.12	Antioxidant activity assessed as DPPH free radical scavenging activity after 2 h...	27592396
Acetylcholinesterase	IC50	=	92230.0	nM	4.04	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