Compound Detail

CHEMBL3114216

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CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C)c2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3114216
Phase	Preclinical
Structure Type	MOL
InChI Key	LHKCLKRGRJHELV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

3.24

ALogP

HBA

HBD

88.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA gyrase subunit B CHEMBL3085613	IC50	7.4	7.4	40.0	1
DNA gyrase subunit A/DNA gyrase subunit B CHEMBL3430898	IC50	7.29	7.29	51.0	1

Parameter	Value	Units	Species
AUC	350648.64	ng.hr.mL-1	Mus musculus
Fu	0.21	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA gyrase subunit B	IC50	=	40.0	nM	7.4	Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 min...	24405701
DNA gyrase subunit A/DNA gyrase subunit B	IC50	=	51.0	nM	7.29	Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as inhibition...	24405701

PubMed	DOI	Target Context	# Activities
24405701	10.1016/j.bmcl.2013.12.080	DNA gyrase subunit B	11
24405701	10.1016/j.bmcl.2013.12.080	Mycobacterium tuberculosis	4
24405701	10.1016/j.bmcl.2013.12.080	No relevant target	2
24405701	10.1016/j.bmcl.2013.12.080	Mus musculus	1
24405701	10.1016/j.bmcl.2013.12.080	DNA gyrase subunit A/DNA gyrase subunit B	1
24405701	10.1016/j.bmcl.2013.12.080	Plasma	1
24405701	10.1016/j.bmcl.2013.12.080	Streptococcus pneumoniae	1
24405701	10.1016/j.bmcl.2013.12.080	Staphylococcus aureus	1

Data from ChEMBL 36 via Core Engine