Compound Detail

CHEMBL3753019

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CCCCCCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3753019
Phase	Preclinical
Structure Type	MOL
InChI Key	OUCUHTPLMUHXEU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.5

MW (Da)

6.39

ALogP

HBA

HBD

79.9

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW480 CHEMBL612544	IC50	5.7	5.7	1990.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.81	4.81	15520.0	1
No relevant target CHEMBL2362975	IC50	4.63	4.585	23400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW480	IC50	=	1990.0	nM	5.7	Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay	-
NON-PROTEIN TARGET	IC50	=	15520.0	nM	4.81	Antiproliferative activity against human DLD1 cells after 48 hrs by MTT assay	-
No relevant target	IC50	=	23400.0	nM	4.63	Antioxidant activity assessed as ABTS radical scavenging activity after 6 mins b...	-
No relevant target	IC50	=	28580.0	nM	4.54	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C5MD00163C	No relevant target	2
-	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