Compound Detail

CHEMBL253277

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COc1ccc2c(C)c(-c3ccc(O)cc3O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL253277
Phase	Preclinical
Structure Type	MOL
InChI Key	IBGFDOZOOQCQNZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.3

MW (Da)

3.83

ALogP

HBA

HBD

62.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 4.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.56	4.4567	27800.0	3
HeLa CHEMBL399	IC50	4.44	4.44	36100.0	1
HT-1080 CHEMBL614580	IC50	4.41	4.41	38700.0	1
A549 CHEMBL392	IC50	4.37	4.37	42600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	27800.0	nM	4.56	Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay	18440233
NON-PROTEIN TARGET	IC50	=	34400.0	nM	4.46	Cytotoxicity against mouse LLC cells after 72 hrs by MTT assay	18440233
HeLa	IC50	=	36100.0	nM	4.44	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	18440233
HT-1080	IC50	=	38700.0	nM	4.41	Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay	18440233
A549	IC50	=	42600.0	nM	4.37	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	18440233
NON-PROTEIN TARGET	IC50	=	44800.0	nM	4.35	Cytotoxicity against mouse B16-BL6 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