Compound Detail

CHEMBL52034

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Oc1cc(Nc2ccc(Cl)c(Cl)c2)nc(O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL52034
Phase	Preclinical
Structure Type	MOL
InChI Key	LIRVMDIXHXAYMS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.1

MW (Da)

2.94

ALogP

HBA

HBD

78.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.4

Ki 3 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA topoisomerase 3 CHEMBL4320	Ki	6.48	6.18	330.4	3
HEL CHEMBL613888	IC50	4.4	4.4	40000.0	2
Nucleic Acid CHEMBL345	IC50	4.35	4.35	45000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA topoisomerase 3	Ki	=	330.37	nM	6.48	Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (muta...	6420570
DNA topoisomerase 3	Ki	=	928.97	nM	6.03	Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).	6420570
DNA topoisomerase 3	Ki	=	930.0	nM	6.03	Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)	6767030
HEL	IC50	=	40000.0	nM	4.4	Inhibition of human CMV DNA synthesis in CMV-infected HEL cells.	7752205
HEL	IC50	=	40000.0	nM	4.4	Inhibitory activity against HCMV DNA synthesis in virus infected cells	7752205
Nucleic Acid	IC50	=	45000.0	nM	4.35	Inhibitory activity against HCMV DNA polymerase in virus infected cells	7752205

PubMed	DOI	Target Context	# Activities
7752205	10.1021/jm00010a026	HEL	3
6420570	10.1021/jm00368a013	DNA topoisomerase 3	2
7752206	10.1021/jm00010a027	DNA helicase/primase complex protein	2
7752205	10.1021/jm00010a026	Nucleic Acid	1
6767030	10.1021/jm00175a007	DNA topoisomerase 3	1

Data from ChEMBL 36 via Core Engine