Compound Detail

CHEMBL4164940

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COc1cccc(/C=C/C(=O)/C=C/c2ccc(O)c(Br)c2)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4164940
Phase	Preclinical
Structure Type	MOL
InChI Key	JBZSIIUEADYXAA-OAMUUVBCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.2

MW (Da)

4.47

ALogP

HBA

HBD

55.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.53

Kd 1 meas. best 4.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peritoneal macrophage CHEMBL5314330	IC50	5.53	5.485	2960.0	2
Lymphocyte antigen 96 CHEMBL2375202	IC50	5.17	5.17	6830.0	1
Lymphocyte antigen 96 CHEMBL2375202	Kd	4.08	4.08	84000.0	1

Parameter	Value	Units	Species
Ka	8240.0	1/Ms	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peritoneal macrophage	IC50	=	2960.0	nM	5.53	Antiinflammatory activity in ICR mouse primary peritoneal macrophages assessed a...	28858767
Peritoneal macrophage	IC50	=	3620.0	nM	5.44	Antiinflammatory activity in ICR mouse primary peritoneal macrophages assessed a...	28858767
Lymphocyte antigen 96	IC50	=	6830.0	nM	5.17	Displacement of bis-ANS to recombinant human MD2 after 5 mins by fluorescence as...	28858767
Lymphocyte antigen 96	Kd	=	84000.0	nM	4.08	Binding affinity to MD2 (unknown origin) by SPR assay	28858767

PubMed	DOI	Target Context	# Activities
28858767	10.1016/j.ejmech.2017.08.036	Lymphocyte antigen 96	9
28858767	10.1016/j.ejmech.2017.08.036	Peritoneal macrophage	5
28858767	10.1016/j.ejmech.2017.08.036	Mus musculus	1

Data from ChEMBL 36 via Core Engine