Compound Detail

CHEMBL1782451

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CC(C)=CCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1782451
Phase	Preclinical
Structure Type	MOL
InChI Key	JQLNZAVRUGCPNR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

4.22

ALogP

HBA

HBD

79.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW480 CHEMBL612544	IC50	5.07	5.07	8600.0	1
No relevant target CHEMBL2362975	IC50	4.72	4.67	18830.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW480	IC50	=	8600.0	nM	5.07	Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay	-
No relevant target	IC50	=	18830.0	nM	4.72	Antioxidant activity assessed as ABTS radical scavenging activity after 6 mins b...	-
No relevant target	IC50	=	23970.0	nM	4.62	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ...	-

PubMed	DOI	Target Context	# Activities
21496973	10.1016/j.ejmech.2011.03.047	NCI-H460	5
-	10.1007/s00044-011-9848-1	MDA-MB-231	5
-	10.1007/s00044-011-9848-1	Unchecked	5
30098912	10.1016/j.bmc.2018.07.037	Danio rerio	5
-	10.1007/s00044-011-9848-1	MCF7	3
-	10.1039/C5MD00163C	No relevant target	2
21496973	10.1016/j.ejmech.2011.03.047	MCF7	1
21496973	10.1016/j.ejmech.2011.03.047	NON-PROTEIN TARGET	1
-	10.1007/s00044-011-9848-1	NON-PROTEIN TARGET	1
-	10.1039/C5MD00163C	SW480	1
-	10.1039/C5MD00163C	HT-29	1
-	10.1039/C5MD00163C	NON-PROTEIN TARGET	1
-	10.1039/C5MD00163C	HepG2	1
-	10.1039/C5MD00163C	ADMET	1

Data from ChEMBL 36 via Core Engine