Compound Detail

CHEMBL4103105

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O=C(O)CN1C(=O)/C(=C/c2ccccn2)SC1=S

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4103105
Phase	Preclinical
Structure Type	MOL
InChI Key	PXYWYJUEIRDSPY-YVMONPNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.3

MW (Da)

1.37

ALogP

HBA

HBD

70.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.8	5.76	160.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	160.0	nM	6.8	Inhibition of bacterial L1 expressed in Escherichia coli BL21(DE3) using cefazol...	29670701
Unchecked	IC50	=	19100.0	nM	4.72	Inhibition of bacterial ImiS expressed in Escherichia coli BL21(DE3) using imipe...	29670701

PubMed	DOI	Target Context	# Activities
29670701	10.1021/acsmedchemlett.7b00548	Unchecked	8
28196707	10.1016/j.bmc.2017.01.045	Mycobacterium kansasii	6
28196707	10.1016/j.bmc.2017.01.045	Mycobacterium tuberculosis	2
28196707	10.1016/j.bmc.2017.01.045	Mycobacterium avium	2
28196707	10.1016/j.bmc.2017.01.045	Klebsiella pneumoniae	2
28196707	10.1016/j.bmc.2017.01.045	Candida albicans	2
28196707	10.1016/j.bmc.2017.01.045	Candida tropicalis	2
28196707	10.1016/j.bmc.2017.01.045	Nakaseomyces glabratus	2
28196707	10.1016/j.bmc.2017.01.045	Trichosporon asahii	2
28196707	10.1016/j.bmc.2017.01.045	Aspergillus fumigatus	2
28196707	10.1016/j.bmc.2017.01.045	Trichophyton mentagrophytes	2
28196707	10.1016/j.bmc.2017.01.045	No relevant target	1
28196707	10.1016/j.bmc.2017.01.045	Pseudomonas aeruginosa	1
28196707	10.1016/j.bmc.2017.01.045	Pichia kudriavzevii	1
28196707	10.1016/j.bmc.2017.01.045	Lichtheimia corymbifera	1

Data from ChEMBL 36 via Core Engine