Compound Detail

CHEMBL445558

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O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL445558
Phase	Preclinical
Structure Type	MOL
InChI Key	FXPLCAKVOYHAJA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.2

MW (Da)

1.54

ALogP

HBA

HBD

100.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.18

EC50 1 meas. best 4.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.18	4.9125	6600.0	4
No relevant target CHEMBL2362975	EC50	4.42	4.42	38000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6600.0	nM	5.18	Inhibition of 2-oxoglutarate-dependent human JMJD2E in presence of excess H3K9me...	18942826
Unchecked	IC50	=	8000.0	nM	5.1	Inhibition of 2-oxoglutarate-dependent human JMJD2E in presence of 50 uM Fe by F...	18942826
Unchecked	IC50	=	18000.0	nM	4.75	Inhibition of 2-oxoglutarate-dependent human JMJD2E preincubated for 30 mins by ...	18942826
Unchecked	IC50	=	24000.0	nM	4.62	Inhibition of 2-oxoglutarate-dependent human JMJD2E in presence of excess 2-oxog...	18942826
No relevant target	EC50	=	38000.0	nM	4.42	Binding affinity to Fe(2) assessed as half maximal concentration required for bi...	26022078

PubMed	DOI	Target Context	# Activities
18942826	10.1021/jm800936s	Unchecked	4
26022078	10.1016/j.bmc.2015.05.003	No relevant target	2
26022078	10.1016/j.bmc.2015.05.003	Prolyl 4-hydroxylase subunit alpha-1	1
26022078	10.1016/j.bmc.2015.05.003	Egl nine homolog 1	1

Data from ChEMBL 36 via Core Engine