Compound Detail

CHEMBL1096879

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@@H]1CCCN1C(=O)OC1CC(C)(C)N([O])C(C)(C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1096879
Phase	Preclinical
Structure Type	MOL
InChI Key	CWJFDVCPFQIEPI-BWSPLYPDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

679.7

MW (Da)

4.78

ALogP

HBA

HBD

142.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RPMI-8226 CHEMBL614882	IC50	6.89	6.89	130.0	1
HL-60 CHEMBL383	IC50	6.85	6.85	140.0	1
A549 CHEMBL392	IC50	6.22	6.22	600.0	1
Liver CHEMBL613642	IC50	5.01	5.01	9700.0	1
Kidney CHEMBL613638	IC50	4.84	4.84	14560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RPMI-8226	IC50	=	130.0	nM	6.89	Cytotoxicity against human RPMI8226 cells after 72 hrs by CCK8 method	20071056
HL-60	IC50	=	140.0	nM	6.85	Cytotoxicity against human HL60 cells after 72 hrs by CCK8 method	20071056
A549	IC50	=	600.0	nM	6.22	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	20071056
Liver	IC50	=	9700.0	nM	5.01	Antioxidant activity in Sprague-Dawley rat liver assessed as lipid peroxidation ...	20071056
Kidney	IC50	=	14560.0	nM	4.84	Antioxidant activity in Sprague-Dawley rat kidney assessed as lipid peroxidation...	20071056

PubMed	DOI	Target Context	# Activities
20071056	10.1016/j.ejmech.2009.12.032	A549	1
20071056	10.1016/j.ejmech.2009.12.032	RPMI-8226	1
20071056	10.1016/j.ejmech.2009.12.032	HL-60	1
20071056	10.1016/j.ejmech.2009.12.032	Kidney	1
20071056	10.1016/j.ejmech.2009.12.032	Liver	1

Data from ChEMBL 36 via Core Engine