Compound Detail

CHEMBL3586252

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O=C(O)c1ccc(-c2cc(C(=O)O)ccn2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586252
Phase	Preclinical
Structure Type	MOL
InChI Key	HYDLFVISOOYNGJ-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

EC50 1 meas. best 4.11

IC50 1 meas. best 5.92

Ki 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prolyl 4-hydroxylase subunit alpha-1 CHEMBL1250350	Ki	6.7	6.7	200.0	1
Prolyl 4-hydroxylase subunit alpha-1 CHEMBL1250350	IC50	5.92	5.92	1200.0	1
No relevant target CHEMBL2362975	EC50	4.11	4.11	78000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prolyl 4-hydroxylase subunit alpha-1	Ki	=	200.0	nM	6.7	Inhibition of human human recombinant CP4H1 expressed in Escherichia coli Origam...	26022078
Prolyl 4-hydroxylase subunit alpha-1	IC50	=	1200.0	nM	5.92	Inhibition of human human recombinant CP4H1 expressed in Escherichia coli Origam...	26022078
No relevant target	EC50	=	78000.0	nM	4.11	Binding affinity to Fe(2) assessed as half maximal concentration required for bi...	26022078

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

Data from ChEMBL 36 via Core Engine