Compound Detail

CHEMBL2227731

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COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCC1C3.O=C(O)CC(O)(CC(=O)O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2227731
Phase	Preclinical
Structure Type	MOL
InChI Key	NSURNOLBFSGWMO-UHFFFAOYSA-N
Parent Compound	CHEMBL493620
Active Moiety	CHEMBL493620

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

4.55

ALogP

HBA

HBD

40.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	7.21	6.995	61.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.65	6.425	223.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	61.0	nM	7.21	Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of...	25221661
RAW264.7	IC50	=	167.0	nM	6.78	Cytotoxicity against mouse RAW264.7 cells after 48 hrs by MTT assay	25221661
NON-PROTEIN TARGET	IC50	=	223.0	nM	6.65	Antiinflammatory activity against BALB/c mouse splenocytes assessed as inhibitio...	25221661
NON-PROTEIN TARGET	IC50	=	631.0	nM	6.2	Antiinflammatory activity against BALB/c mouse splenocytes assessed as inhibitio...	25221661

PubMed	DOI	Target Context	# Activities
20000413	10.1021/jf902543r	Tobacco mosaic virus	8
25221661	10.1021/ml500255j	RAW264.7	2
25221661	10.1021/ml500255j	NON-PROTEIN TARGET	2
25221661	10.1021/ml500255j	T-cell	1

Data from ChEMBL 36 via Core Engine