Compound Detail

CHEMBL4452033

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O=C(Nc1ccc2c(c1)CCC2)c1cc(O)c(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452033
Phase	Preclinical
Structure Type	MOL
InChI Key	PZMFWVDTANZXBU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

2.54

ALogP

HBA

HBD

89.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.15

Kd 1 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peritoneal macrophage CHEMBL5314330	IC50	6.15	6.03	702.0	2
Lymphocyte antigen 96 CHEMBL2375202	Kd	4.53	4.53	29400.0	1

Parameter	Value	Units	Species
Ka	1.14	10'2/M/s	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peritoneal macrophage	IC50	=	702.0	nM	6.15	Antiinflammatory activity in C57BL/6 mouse primary peritoneal macrophages assess...	31466835
Peritoneal macrophage	IC50	=	1230.0	nM	5.91	Antiinflammatory activity in C57BL/6 mouse primary peritoneal macrophages assess...	31466835
Lymphocyte antigen 96	Kd	=	29400.0	nM	4.53	Binding affinity to recombinant human MD2 by SPR analysis	31466835

PubMed	DOI	Target Context	# Activities
31466835	10.1016/j.bmc.2019.115049	Mus musculus	14
31466835	10.1016/j.bmc.2019.115049	Peritoneal macrophage	11
31466835	10.1016/j.bmc.2019.115049	Lymphocyte antigen 96	4
31466835	10.1016/j.bmc.2019.115049	Unchecked	3
31466835	10.1016/j.bmc.2019.115049	BEAS-2B	1
31466835	10.1016/j.bmc.2019.115049	Toll-like receptor 4/Ly96	1
31466835	10.1016/j.bmc.2019.115049	No relevant target	1

Data from ChEMBL 36 via Core Engine