Compound Detail

CHEMBL4747269

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Nc1cc([C@H](CCN[C@H]2C[C@@H](c3ccccc3)c3ccccc32)c2ccccc2)c2nn[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747269
Phase	Preclinical
Structure Type	MOL
InChI Key	PUZMDZNRNPQCRQ-DSBYRVASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.6

MW (Da)

5.32

ALogP

HBA

HBD

92.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.0

Kd 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Myeloperoxidase CHEMBL2439	IC50	9.0	6.945	1.0	2
Unchecked CHEMBL612545	Kd	8.22	8.22	6.0	1
Eosinophil peroxidase CHEMBL2438	IC50	7.04	7.04	92.0	1

Parameter	Value	Units	Species
Ka	810.0	10^3/M.s	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Myeloperoxidase	IC50	=	1.0	nM	9.0	Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM ...	33007547
Unchecked	Kd	=	6.0	nM	8.22	Binding affinity to human neutrophil MPO delta (1-95) measured for 5 mins by SPR...	33007547
Eosinophil peroxidase	IC50	=	92.0	nM	7.04	Inhibition of human EPX bromination activity using tyrosine as substrate by meas...	33007547
Myeloperoxidase	IC50	=	13000.0	nM	4.89	Inhibition of PMA-induced MPO in human Neutrophil incubated for 3 mins by lumino...	33007547

PubMed	DOI	Target Context	# Activities
33007547	10.1016/j.bmc.2020.115723	Unchecked	3
33007547	10.1016/j.bmc.2020.115723	Myeloperoxidase	2
33007547	10.1016/j.bmc.2020.115723	ADMET	2
33007547	10.1016/j.bmc.2020.115723	Lactoperoxidase	1
33007547	10.1016/j.bmc.2020.115723	Eosinophil peroxidase	1

Data from ChEMBL 36 via Core Engine