Compound Detail

CHEMBL4572517

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CCCCCCCCn1cc(O)c(=O)cc1COC(=O)[C@@H](N)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4572517
Phase	Preclinical
Structure Type	MOL
InChI Key	JUJVDFMQIMUPNG-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

3.53

ALogP

HBA

HBD

94.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosinase CHEMBL3318	IC50	5.4	5.15	4000.0	2
Mushroom tyrosinase CHEMBL6066154	IC50	5.4	5.4	4000.0	1
Tyrosinase CHEMBL1973	IC50	4.9	4.9	12600.0	2

Parameter	Value	Units	Species
Ka	20.0	uM	Agaricus bisporus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosinase	IC50	=	4000.0	nM	5.4	Inhibition of mushroom tyrosinase diphenolase activity	34023737
Mushroom tyrosinase	IC50	=	4000.0	nM	5.4	Inhibition of mushroom Tyrosinase	37487307
Tyrosinase	IC50	=	12600.0	nM	4.9	Inhibition of tyrosinase (unknown origin) assessed as reduction in monophenolase...	29763564
Tyrosinase	IC50	=	12600.0	nM	4.9	Inhibition of tyrosinase (unknown origin) assessed as reduction in diphenolase a...	29763564
Tyrosinase	IC50	=	12600.0	nM	4.9	Inhibition of mushroom tyrosinase monophenolase activity	34023737

PubMed	DOI	Target Context	# Activities
29763564	10.1021/acs.jmedchem.7b00967	Tyrosinase	2
34023737	10.1016/j.ejmech.2021.113546	Tyrosinase	2
37487307	10.1016/j.ejmech.2023.115672	Mushroom tyrosinase	2

Data from ChEMBL 36 via Core Engine