Compound Detail

CHEMBL404648

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COc1ccc2c(c1)O[C@H]1c3ccc(O)c(OC)c3OC[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404648
Phase	Preclinical
Structure Type	MOL
InChI Key	IPDALSAPRYQWGQ-WFASDCNBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.3

MW (Da)

3.02

ALogP

HBA

HBD

57.1

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.53	4.27	29400.0	2
HeLa CHEMBL399	IC50	4.33	4.33	47100.0	1
HT-1080 CHEMBL614580	IC50	4.02	4.02	96300.0	1
A549 CHEMBL392	IC50	4.01	4.01	97300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	29400.0	nM	4.53	Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay	18440233
HeLa	IC50	=	47100.0	nM	4.33	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	18440233
HT-1080	IC50	=	96300.0	nM	4.02	Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay	18440233
NON-PROTEIN TARGET	IC50	=	97600.0	nM	4.01	Cytotoxicity against mouse LLC cells after 72 hrs by MTT assay	18440233
A549	IC50	=	97300.0	nM	4.01	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	18440233

PubMed	DOI	Target Context	# Activities
18440233	10.1016/j.bmc.2008.04.016	NON-PROTEIN TARGET	3
17950610	10.1016/j.bmc.2007.10.004	PANC-1	1
18440233	10.1016/j.bmc.2008.04.016	A549	1
18440233	10.1016/j.bmc.2008.04.016	HeLa	1
18440233	10.1016/j.bmc.2008.04.016	HT-1080	1

Data from ChEMBL 36 via Core Engine