Compound Detail

CHEMBL422237

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COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL422237
Phase	Preclinical
Structure Type	MOL
InChI Key	JDVPHCLYMGBZLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.4

MW (Da)

3.22

ALogP

HBA

HBD

105.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.38	5.38	4160.0	1
Monocyte CHEMBL614076	IC50	5.0	5.0	10000.0	1
Unchecked CHEMBL612545	IC50	4.92	4.92	12100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	4160.0	nM	5.38	Antiproliferative activity against HL60 after 24 hrs	17391969
Monocyte	IC50	=	10000.0	nM	5.0	Inhibition of TNFalpha expression in LPS-stimulated human monocytes treated 30 m...	10096854
Unchecked	IC50	=	12100.0	nM	4.92	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod...	-

PubMed	DOI	Target Context	# Activities
1847431	10.1021/jm00106a039	Enterovirus C	3
9632366	10.1021/jm970842h	Tubulin	2
17391969	10.1016/j.bmc.2007.03.021	HL-60	2
9632366	10.1021/jm970842h	Panel NCI-60 (60 carcinoma cell lines)	1
17391969	10.1016/j.bmc.2007.03.021	NON-PROTEIN TARGET	1
7964782	10.1021/np50109a024	KB	1
10096854	10.1021/np980431j	Monocyte	1

Data from ChEMBL 36 via Core Engine