Compound Detail

CHEMBL3752049

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CCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3752049
Phase	Preclinical
Structure Type	MOL
InChI Key	ADAANUVXBZWRHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

4.83

ALogP

HBA

HBD

79.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW480 CHEMBL612544	IC50	5.02	5.02	9480.0	1
HT-29 CHEMBL384	IC50	4.75	4.75	17650.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.72	4.72	19010.0	1
No relevant target CHEMBL2362975	IC50	4.69	4.66	20370.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW480	IC50	=	9480.0	nM	5.02	Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay	-
HT-29	IC50	=	17650.0	nM	4.75	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	-
NON-PROTEIN TARGET	IC50	=	19010.0	nM	4.72	Antiproliferative activity against human DLD1 cells after 48 hrs by MTT assay	-
No relevant target	IC50	=	20370.0	nM	4.69	Antioxidant activity assessed as ABTS radical scavenging activity after 6 mins b...	-
No relevant target	IC50	=	23590.0	nM	4.63	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