Compound Detail

CHEMBL550345

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O=C1NC(=S)/C(=C/c2ccc(Br)cc2)S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550345
Phase	Preclinical
Structure Type	MOL
InChI Key	NXUMSCUKUIKFSC-YVMONPNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.2

MW (Da)

3.57

ALogP

HBA

HBD

29.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosyl-DNA phosphodiesterase 1	IC50	=	30000.0	nM	4.52	Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-lab...	23006064

PubMed	DOI	Target Context	# Activities
19027993	10.1016/j.ejmech.2008.10.006	Staphylococcus aureus	8
19027993	10.1016/j.ejmech.2008.10.006	Enterococcus faecalis	6
19027993	10.1016/j.ejmech.2008.10.006	NCI-H292	4
19027993	10.1016/j.ejmech.2008.10.006	HEp-2	4
19027993	10.1016/j.ejmech.2008.10.006	Staphylococcus	2
19027993	10.1016/j.ejmech.2008.10.006	Bacillus subtilis	2
19027993	10.1016/j.ejmech.2008.10.006	Micrococcus luteus	2
19027993	10.1016/j.ejmech.2008.10.006	Mycolicibacterium smegmatis	2
19027993	10.1016/j.ejmech.2008.10.006	Candida albicans	2
19027993	10.1016/j.ejmech.2008.10.006	Pseudomonas aeruginosa	1
19027993	10.1016/j.ejmech.2008.10.006	Escherichia coli	1
19027993	10.1016/j.ejmech.2008.10.006	Serratia marcescens	1
23006064	10.1021/jm3008773	Tyrosyl-DNA phosphodiesterase 1	1

Data from ChEMBL 36 via Core Engine