Compound Detail

CHEMBL401512

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CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL401512
Phase	Preclinical
Structure Type	MOL
InChI Key	DRBFDAYBUUMUHY-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.4

MW (Da)

3.14

ALogP

HBA

HBD

98.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.31

Ki 1 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-X-C chemokine receptor type 2 CHEMBL2434	IC50	8.31	8.31	4.9	2
C-X-C chemokine receptor type 2 CHEMBL2434	Ki	8.05	8.05	9.0	1
C-X-C chemokine receptor type 1 CHEMBL4029	IC50	6.71	6.71	197.0	1

Parameter	Value	Units	Species
AUC	7529.17	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	=	4.9	nM	8.31	Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells	17181143
C-X-C chemokine receptor type 2	IC50	=	4.9	nM	8.31	Displacement of [125I]IL8 from human CXCR2 by SPA assay	18304809
C-X-C chemokine receptor type 2	Ki	=	9.0	nM	8.05	Displacement of [125I]IL8 from human CXCR2 by SPA assay	18304809
C-X-C chemokine receptor type 1	IC50	=	197.0	nM	6.71	Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells	17181143

PubMed	DOI	Target Context	# Activities
18304809	10.1016/j.bmcl.2008.02.010	C-X-C chemokine receptor type 2	2
17181143	10.1021/jm0609622	C-X-C chemokine receptor type 2	1
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