Compound Detail

CHEMBL1929455

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Cc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)c(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1929455
Phase	Preclinical
Structure Type	MOL
InChI Key	QKLPLGWKARTQLN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.3

MW (Da)

1.49

ALogP

HBA

HBD

134.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.06	5.06	8800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	8800.0	nM	5.06	Inhibition of Escherichia coli PDHc-E1 expressed in Escherichia coli TB1 using s...	22078411
Unchecked	IC50	=	8800.0	nM	5.06	Inhibition of Escherichia coli PDHc-E1 expressed in Escherichia coli TB1 using s...	26972920

PubMed	DOI	Target Context	# Activities
26972920	10.1016/j.bmc.2016.03.011	NON-PROTEIN TARGET	2
30692021	10.1016/j.bmc.2019.01.021	Unchecked	2
22078411	10.1016/j.bmc.2011.10.035	Unchecked	1
22305934	10.1016/j.bmc.2012.01.019	Fusarium graminearum	1
22305934	10.1016/j.bmc.2012.01.019	Rhizoctonia solani	1
22305934	10.1016/j.bmc.2012.01.019	Botrytis cinerea	1
22305934	10.1016/j.bmc.2012.01.019	Alternaria solani	1
22305934	10.1016/j.bmc.2012.01.019	Alternaria alternata	1
22305934	10.1016/j.bmc.2012.01.019	Molecular identity unknown	1
26972920	10.1016/j.bmc.2016.03.011	Unchecked	1
30692021	10.1016/j.bmc.2019.01.021	Microcystis aeruginosa	1
30692021	10.1016/j.bmc.2019.01.021	Synechocystis sp. PCC 6803	1

Data from ChEMBL 36 via Core Engine