Compound Detail

CHEMBL453236

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N=C(N)Oc1ccc(Sc2ccc(O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL453236
Phase	Preclinical
Structure Type	MOL
InChI Key	CNMNMESGJFXGGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

260.3

MW (Da)

2.82

ALogP

HBA

HBD

79.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.47

Ki 1 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	4.94	4.94	11481.5	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.47	4.375	33900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	11481.54	nM	4.94	Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex...	18678494
NON-PROTEIN TARGET	IC50	=	33900.0	nM	4.47	Cytotoxicity against human Kelly cells assessed as cell viability reduction incu...	27108161
NON-PROTEIN TARGET	IC50	=	52900.0	nM	4.28	Cytotoxicity against human HL60 cells assessed as cell viability reduction incub...	27108161

PubMed	DOI	Target Context	# Activities
27108161	10.1016/j.ejmech.2016.03.047	Molecular identity unknown	15
27108161	10.1016/j.ejmech.2016.03.047	ADMET	4
27108161	10.1016/j.ejmech.2016.03.047	HL-60	3
27108161	10.1016/j.ejmech.2016.03.047	NON-PROTEIN TARGET	2
18678494	10.1016/j.bmc.2008.07.033	Unchecked	1
27108161	10.1016/j.ejmech.2016.03.047	Tubulin	1
27108161	10.1016/j.ejmech.2016.03.047	Unchecked	1

Data from ChEMBL 36 via Core Engine