Compound Detail

CHEMBL426330

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL426330
Phase	Preclinical
Structure Type	MOL
InChI Key	VYXQZBSQSKQRJB-MHZLTWQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

542.6

MW (Da)

4.89

ALogP

HBA

HBD

129.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tryptase beta-1 CHEMBL2617	Ki	7.92	7.92	12.0	2
Trypsin CHEMBL2095204	Ki	7.46	7.46	35.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tryptase beta-1	Ki	=	12.0	nM	7.92	Inhibition of human beta tryptase	16714109
Tryptase beta-1	Ki	=	12.0	nM	7.92	Binding affinity to human tryptase beta2	16725321
Trypsin	Ki	=	35.0	nM	7.46	Inhibition of human trypsin	16714109
Trypsin	Ki	=	35.0	nM	7.46	Binding affinity to trypsin	16725321

PubMed	DOI	Target Context	# Activities
16725321	10.1016/j.bmcl.2006.04.088	Trypsin	2
16714109	10.1016/j.bmcl.2006.05.009	Voltage-gated inwardly rectifying potassium channel KCNH2	1
16714109	10.1016/j.bmcl.2006.05.009	No relevant target	1
16714109	10.1016/j.bmcl.2006.05.009	Unchecked	1
16714109	10.1016/j.bmcl.2006.05.009	Trypsin	1
16714109	10.1016/j.bmcl.2006.05.009	Tryptase beta-1	1
16725321	10.1016/j.bmcl.2006.04.088	Tryptase beta-1	1

Data from ChEMBL 36 via Core Engine