Compound Detail

CHEMBL253306

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CC[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL253306
Phase	Preclinical
Structure Type	MOL
InChI Key	BGHMYZUFTBKLKU-RNHBAAACSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

3.82

ALogP

HBA

HBD

126.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.88

Ki 2 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-X-C chemokine receptor type 2 CHEMBL2434	Ki	8.52	8.52	3.0	1
Interleukin-8 receptors, CXCR1/CXCR2 CHEMBL2096909	IC50	6.88	6.575	133.0	2
C-X-C chemokine receptor type 1 CHEMBL4029	Ki	6.63	6.63	234.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-X-C chemokine receptor type 2	Ki	=	3.0	nM	8.52	Binding affinity to CXCR2	18006311
Interleukin-8 receptors, CXCR1/CXCR2	IC50	=	133.0	nM	6.88	Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of ...	18006311
C-X-C chemokine receptor type 1	Ki	=	234.0	nM	6.63	Binding affinity to CXCR1	18006311
Interleukin-8 receptors, CXCR1/CXCR2	IC50	=	539.0	nM	6.27	Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of ...	18006311

PubMed	DOI	Target Context	# Activities
18006311	10.1016/j.bmcl.2007.10.094	Interleukin-8 receptors, CXCR1/CXCR2	2
18006311	10.1016/j.bmcl.2007.10.094	C-X-C chemokine receptor type 1	1
18006311	10.1016/j.bmcl.2007.10.094	C-X-C chemokine receptor type 2	1

Data from ChEMBL 36 via Core Engine