Compound Detail

CHEMBL3978212

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O=C1/C(=C/c2ccc(=O)n(O)c2)Oc2cc(O)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3978212
Phase	Preclinical
Structure Type	MOL
InChI Key	SFGCAZJFHWIMTD-XGICHPGQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.2

MW (Da)

1.41

ALogP

HBA

HBD

88.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.82

Ki 4 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosinase CHEMBL1973	Ki	6.46	6.46	350.0	2
Mushroom tyrosinase CHEMBL6066154	Ki	6.46	6.18	350.0	2
Tyrosinase CHEMBL1973	IC50	5.82	4.8483	1500.0	6
Tyrosinase CHEMBL3318	IC50	5.82	5.82	1500.0	1
Mushroom tyrosinase CHEMBL6066154	IC50	5.82	5.82	1500.0	1
Unchecked CHEMBL612545	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosinase	Ki	=	350.0	nM	6.46	Inhibition of recombinant human tyrosinase expressed in baculovirus infected Sf9...	28105275
Tyrosinase	Ki	=	350.0	nM	6.46	Inhibition of human tyrosinase	37657271
Mushroom tyrosinase	Ki	=	350.0	nM	6.46	Binding affinity to mushroom Tyrosinase using L-DOPA as substrate assessed as in...	37487307
Mushroom tyrosinase	Ki	=	1270.0	nM	5.9	Inhibition of mushroom tyrosinase assessed as inhibition constant	36462443
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of mushroom TyM1 preincubated for 5 mins followed by addition of L-DO...	28105275
Tyrosinase	IC50	=	1500.0	nM	5.82	Inhibition of mushroom tyrosinase	29763564
Tyrosinase	IC50	=	1500.0	nM	5.82	Inhibition of tyrosinase (unknown origin)	30739824
Mushroom tyrosinase	IC50	=	1500.0	nM	5.82	Inhibition of mushroom Tyrosinase using L-DOPA as substrate assessed as inhibiti...	37487307
Tyrosinase	IC50	=	15000.0	nM	4.82	Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate a...	36462443
Tyrosinase	IC50	=	15000.0	nM	4.82	Inhibition of tyrosinase in human MNT-1 cells	37657271
Tyrosinase	IC50	=	16600.0	nM	4.78	Inhibition of tyrosinase in human MNT1 cell lysate pretreated prior to addition ...	28105275
Tyrosinase	IC50	=	16600.0	nM	4.78	Inhibition of recombinant human tyrosinase expressed in baculovirus infected Sf9...	29763564
Tyrosinase	IC50	=	85300.0	nM	4.07	Inhibition of tyrosinase in human MNT1 cells assessed as suppression of melanin ...	28105275

PubMed	DOI	Target Context	# Activities
28105275	10.1021/acsmedchemlett.6b00369	Tyrosinase	3
29763564	10.1021/acs.jmedchem.7b00967	Tyrosinase	3
37657271	10.1016/j.ejmech.2023.115771	Tyrosinase	2
37487307	10.1016/j.ejmech.2023.115672	Mushroom tyrosinase	2
28105275	10.1021/acsmedchemlett.6b00369	NON-PROTEIN TARGET	1
28105275	10.1021/acsmedchemlett.6b00369	Unchecked	1
30739824	10.1016/j.ejmech.2019.01.078	Tyrosinase	1
36462443	10.1016/j.ejmech.2022.114972	Tyrosinase	1
36462443	10.1016/j.ejmech.2022.114972	Mushroom tyrosinase	1

Data from ChEMBL 36 via Core Engine