Compound Detail

CHEMBL20724

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O=C(O)CCn1ccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20724
Phase	Preclinical
Structure Type	MOL
InChI Key	VSFNAZLYGOOSEY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

140.1

MW (Da)

0.36

ALogP

HBA

HBD

55.1

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.59

Kd 1 meas. best 10.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prolyl hydroxylase EGLN3 CHEMBL5705	Kd	10.26	10.26	0.1	1
GABA transporter 4 CHEMBL3699	IC50	4.59	4.59	25704.0	1
Prolyl hydroxylase EGLN3 CHEMBL5705	IC50	4.59	4.59	25800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prolyl hydroxylase EGLN3	Kd	=	0.0544	nM	10.26	Binding affinity to recombinant human PHD3-Fe2+ complex expressed in Escherichia...	-
GABA transporter 4	IC50	=	25703.96	nM	4.59	Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells	21353350
Prolyl hydroxylase EGLN3	IC50	=	25800.0	nM	4.59	Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 p...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C3MD00117B	Prolyl hydroxylase EGLN3	9
21353350	10.1016/j.ejmech.2011.01.042	Unchecked	4
-	10.1039/C3MD00117B	NCI-H446	2
11312922	10.1021/jm000095f	Unchecked	1
21353350	10.1016/j.ejmech.2011.01.042	Sodium- and chloride-dependent GABA transporter 1	1
21353350	10.1016/j.ejmech.2011.01.042	GABA transporter 3	1
21353350	10.1016/j.ejmech.2011.01.042	GABA transporter 4	1

Data from ChEMBL 36 via Core Engine