Compound Detail

CHEMBL216602

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Cc1ccc([C@@H](C)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL216602
Phase	Preclinical
Structure Type	MOL
InChI Key	ACYREHAZQPOKBX-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

2.51

ALogP

HBA

HBD

111.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-X-C chemokine receptor type 2 CHEMBL2434	IC50	8.62	8.445	2.4	2
Interleukin-8 receptors, CXCR1/CXCR2 CHEMBL2096909	IC50	6.6	6.6	251.0	1
C-X-C chemokine receptor type 1 CHEMBL4029	IC50	6.11	6.11	775.0	1

Parameter	Value	Units	Species
AUC	13035.6	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-X-C chemokine receptor type 2	IC50	=	2.4	nM	8.62	Inhibition of CXCL1-induced human neutrophil chemotaxis	17181143
C-X-C chemokine receptor type 2	IC50	=	5.4	nM	8.27	Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells	17181143
Interleukin-8 receptors, CXCR1/CXCR2	IC50	=	251.0	nM	6.6	Inhibition of CXCL8-induced human neutrophil chemotaxis	17181143
C-X-C chemokine receptor type 1	IC50	=	775.0	nM	6.11	Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells	17181143

PubMed	DOI	Target Context	# Activities
17181143	10.1021/jm0609622	C-X-C chemokine receptor type 2	2
17181143	10.1021/jm0609622	Interleukin-8 receptors, CXCR1/CXCR2	2
17181143	10.1021/jm0609622	C-X-C chemokine receptor type 1	1
17181143	10.1021/jm0609622	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine