Compound Detail

CHEMBL427462

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CCCCCCCCCCNc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL427462
Phase	Preclinical
Structure Type	MOL
InChI Key	XOAJCTZLSXGBHZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

249.4

MW (Da)

4.94

ALogP

HBA

HBD

32.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Liver microsome CHEMBL2367428	IC50	7.82	7.82	15.0	1
Tyrosinase CHEMBL3318	IC50	5.24	4.88	5700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Liver microsome	IC50	=	15.0	nM	7.82	Inhibition of lipid peroxidation in rat liver microsomes	25126713
Tyrosinase	IC50	=	5700.0	nM	5.24	Inhibition of mushroom tyrosinase using L-tyrosine as substrate by spectrophotom...	24972725
Tyrosinase	IC50	=	30100.0	nM	4.52	Inhibition of mushroom tyrosinase using L-DOPA as substrate by spectrophotometry...	24972725

PubMed	DOI	Target Context	# Activities
25126713	10.1016/j.bmc.2014.07.016	B16	11
24972725	10.1016/j.bmc.2014.05.073	Tyrosinase	8
25126713	10.1016/j.bmc.2014.07.016	Unchecked	4
36913882	10.1016/j.bmc.2023.117214	MCF7	3
17092729	10.1016/j.bmc.2006.10.042	MCF7	2
17092729	10.1016/j.bmc.2006.10.042	HL-60	2
22440084	10.1016/j.bmc.2012.02.060	NON-PROTEIN TARGET	2
25126713	10.1016/j.bmc.2014.07.016	Tyrosinase	2
28927789	10.1016/j.bmcl.2017.09.005	SK-N-AS	2
36913882	10.1016/j.bmc.2023.117214	PC-3	2
17092729	10.1016/j.bmc.2006.10.042	DU-145	1
17092729	10.1016/j.bmc.2006.10.042	HepG2	1
22440084	10.1016/j.bmc.2012.02.060	MIA PaCa-2	1
25126713	10.1016/j.bmc.2014.07.016	Liver microsome	1

Data from ChEMBL 36 via Core Engine