Compound Detail

CHEMBL3894046

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Oc1ccc(-c2cc(-c3ccco3)nc3c2Cc2ccccc2-3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3894046
Phase	Preclinical
Structure Type	MOL
InChI Key	UUKRHSJUCDPVJA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

5.29

ALogP

HBA

HBD

46.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.02	5.4867	950.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	950.0	nM	6.02	Antiproliferative activity against human T47D cells after 72 hrs by CCK8 assay	27643560
NON-PROTEIN TARGET	IC50	=	3120.0	nM	5.51	Antiproliferative activity against human HCT15 cells after 72 hrs by CCK8 assay	27643560
NON-PROTEIN TARGET	IC50	=	3470.0	nM	5.46	Antiproliferative activity against HEK293 cells after 72 hrs by CCK8 assay	27643560
NON-PROTEIN TARGET	IC50	=	3740.0	nM	5.43	Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay	27643560
NON-PROTEIN TARGET	IC50	=	3960.0	nM	5.4	Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay	27643560
NON-PROTEIN TARGET	IC50	=	7990.0	nM	5.1	Antiproliferative activity against HFL1 cells after 72 hrs by CCK8 assay	27643560

PubMed	DOI	Target Context	# Activities
27643560	10.1016/j.ejmech.2016.09.019	NON-PROTEIN TARGET	6
27643560	10.1016/j.ejmech.2016.09.019	DNA topoisomerase 2-alpha	5
27643560	10.1016/j.ejmech.2016.09.019	DNA topoisomerase 1	3
27643560	10.1016/j.ejmech.2016.09.019	Unchecked	2

Data from ChEMBL 36 via Core Engine