Compound Detail

CHEMBL1080978

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COc1cc(O)c(C)c2c1CC[C@H](c1ccc(O)cc1)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1080978
Phase	Preclinical
Structure Type	MOL
InChI Key	URQUSRJQNKCRCO-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.3

MW (Da)

3.48

ALogP

HBA

HBD

58.9

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.45	4.45	35500.0	1
HT-1080 CHEMBL614580	IC50	4.43	4.43	37000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.23	4.14	59100.0	2
HeLa CHEMBL399	IC50	4.13	4.13	74000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	35500.0	nM	4.45	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	19689125
HT-1080	IC50	=	37000.0	nM	4.43	Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay	19689125
NON-PROTEIN TARGET	IC50	=	59100.0	nM	4.23	Cytotoxicity against mouse Colon 26-L5 cells after 72 hrs by MTT assay	19689125
HeLa	IC50	=	74000.0	nM	4.13	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	19689125
NON-PROTEIN TARGET	IC50	=	89100.0	nM	4.05	Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay	19689125

PubMed	DOI	Target Context	# Activities
19689125	10.1021/np9003323	NON-PROTEIN TARGET	2
19689125	10.1021/np9003323	A549	1
19689125	10.1021/np9003323	HT-1080	1
19689125	10.1021/np9003323	PANC-1	1
19689125	10.1021/np9003323	HeLa	1

Data from ChEMBL 36 via Core Engine