Compound Detail

CHEMBL242621

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C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL242621
Phase	Preclinical
Structure Type	MOL
InChI Key	AUXYITBDQGHTIJ-GDNBJRDFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

4.03

ALogP

HBA

HBD

70.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.52	4.3933	30000.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	30000.0	nM	4.52	Inhibition of Escherichia coli RNA polymerase-RNA polymerase sigma factor RpoD i...	24112046
Unchecked	IC50	=	38000.0	nM	4.42	Inhibition of Escherichia coli RNA polymerase holo enzyme by transcription assay	24112046
Unchecked	IC50	=	57000.0	nM	4.24	Inhibition of Escherichia coli RNA polymerase core enzyme by transcription assay	24112046

PubMed	DOI	Target Context	# Activities
17606690	10.1128/aac.00343-07	Staphylococcus epidermidis	5
17665895	10.1021/jm0703183	Staphylococcus epidermidis	4
24112046	10.1021/jm400485e	Unchecked	4
17665895	10.1021/jm0703183	Escherichia coli	3
17665895	10.1021/jm0703183	Staphylococcus aureus	2
17665895	10.1021/jm0703183	Bacillus anthracis	1
17665895	10.1021/jm0703183	Streptococcus pneumoniae	1
17665895	10.1021/jm0703183	Clostridioides difficile	1
17665895	10.1021/jm0703183	CHO	1
17665895	10.1021/jm0703183	Albumin	1
17606690	10.1128/aac.00343-07	Unchecked	1

Data from ChEMBL 36 via Core Engine