Compound Detail

CHEMBL38182

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N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL38182
Phase	Preclinical
Structure Type	MOL
InChI Key	SEDUMQWZEOMXSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.2

MW (Da)

3.24

ALogP

HBA

HBD

106.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

Ki 4 meas. best 8.68

Kd 2 meas. best 8.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-X-C chemokine receptor type 2 CHEMBL2434	Ki	8.68	8.68	2.1	1
C-X-C chemokine receptor type 2 CHEMBL2434	Kd	8.5	7.75	3.2	2
C-X-C chemokine receptor type 2 CHEMBL2434	IC50	8.0	7.0925	10.0	4
Homo sapiens CHEMBL372	IC50	8.0	8.0	10.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.54	5.54	2851.0	1
Translocator protein CHEMBL5742	Ki	5.52	5.52	3028.3	1
Beta-3 adrenergic receptor CHEMBL246	Ki	5.06	5.06	8659.6	1

Parameter	Value	Units	Species
CL	23.0	mL.min-1.g-1	Homo sapiens
CL	69.0	uL.min-1.(10^6cells)-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-X-C chemokine receptor type 2	Ki	=	2.089	nM	8.68	Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK29...	37523859
C-X-C chemokine receptor type 2	Kd	=	3.162	nM	8.5	Binding affinity to CXCL2 (unknown origin)	37523859
Homo sapiens	IC50	=	10.0	nM	8.0	Ability to block GRO-alpha driven human neutrophil chemotaxis	11459668
C-X-C chemokine receptor type 2	IC50	=	10.0	nM	8.0	Displacement of [125I]IL-8 from CHO cell membranes expressing human CX3C chemoki...	12031332
C-X-C chemokine receptor type 2	IC50	=	100.0	nM	7.0	Inhibition of wild type CXCR2 (unknown origin)	28165741
C-X-C chemokine receptor type 2	Kd	=	100.0	nM	7.0	Binding affinity to wild type human CXCR2 assessed as dissociation constant	28165741
C-X-C chemokine receptor type 2	IC50	=	150.0	nM	6.82	Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfec...	32829163
C-X-C chemokine receptor type 2	IC50	=	280.0	nM	6.55	Antagonist activity at CXCR2 (unknown origin)	36780833
Sodium-dependent dopamine transporter	Ki	=	2851.02	nM	5.54	PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat...	-
Translocator protein	Ki	=	3028.31	nM	5.52	PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio...	-
Beta-3 adrenergic receptor	Ki	=	8659.64	nM	5.06	PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentrati...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL4689842	Fibroblast	10
-	10.6019/CHEMBL4689842	HEK-293T	9
-	10.6019/CHEMBL4689842	U2OS	9
32829163	10.1016/j.ejmech.2020.112387	C-X-C chemokine receptor type 2	8
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL3301361	ADMET	4
28165741	10.1021/acs.jmedchem.6b01309	C-X-C chemokine receptor type 2	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2

Data from ChEMBL 36 via Core Engine