Compound Detail

CHEMBL4744094

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COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4744094
Phase	Preclinical
Structure Type	MOL
InChI Key	KHWQLQMKSMNUBQ-HOTGVXAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.8

MW (Da)

2.75

ALogP

HBA

HBD

79.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 10.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
N-formyl peptide receptor 2 CHEMBL4227	EC50	10.04	9.89	0.1	2
fMet-Leu-Phe receptor CHEMBL3359	EC50	8.41	7.96	3.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N-formyl peptide receptor 2	EC50	=	0.092	nM	10.04	Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15...	32407089
N-formyl peptide receptor 2	EC50	=	0.18	nM	9.74	Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15...	32407089
fMet-Leu-Phe receptor	EC50	=	3.9	nM	8.41	Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15...	32407089
fMet-Leu-Phe receptor	EC50	=	31.0	nM	7.51	Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15...	32407089

PubMed	DOI	Target Context	# Activities
32407089	10.1021/acs.jmedchem.9b02101	N-formyl peptide receptor 2	2
32407089	10.1021/acs.jmedchem.9b02101	fMet-Leu-Phe receptor	2
32407089	10.1021/acs.jmedchem.9b02101	Unchecked	2

Data from ChEMBL 36 via Core Engine