Compound Detail

CHEMBL179973

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COC1=NO[C@@H](c2ccc(OC)c(O)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL179973
Phase	Preclinical
Structure Type	MOL
InChI Key	RBMXWXNEACGSHH-MSOLQXFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.4

MW (Da)

3.24

ALogP

HBA

HBD

88.0

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.0	7.0	100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.7	6.65	200.0	2
K562 CHEMBL385	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	100.0	nM	7.0	Inhibitory concentration to inhibit cell growth 50% was determined in HL60 cells	15689156
NON-PROTEIN TARGET	IC50	=	200.0	nM	6.7	Concentration required to inhibit cell growth 50% was determined in HL60R cell l...	15689156
NON-PROTEIN TARGET	IC50	=	250.0	nM	6.6	Concentration required to inhibit cell growth 50% was determined in HL60R cell l...	15689156
K562	IC50	=	500.0	nM	6.3	Concentration required to inhibit cell growth 50% was determined in K562ADR cell...	15689156

PubMed	DOI	Target Context	# Activities
15689156	10.1021/jm049622b	HL-60	6
15689156	10.1021/jm049622b	K562	3
15689156	10.1021/jm049622b	NON-PROTEIN TARGET	2
15689156	10.1021/jm049622b	Osteoclast-like	1
15689156	10.1021/jm049622b	ADMET	1
15689156	10.1021/jm049622b	Unchecked	1
15689156	10.1021/jm049622b	HuT78	1

Data from ChEMBL 36 via Core Engine