Compound Detail

CHEMBL241609

OROBOL

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O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL241609
Name	OROBOL
Phase	Preclinical
Structure Type	MOL
InChI Key	IOYHCQBYQJQBSK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.2

MW (Da)

2.28

ALogP

HBA

HBD

111.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	4.73	4.73	18700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.36	4.36	43700.0	1
U-937 CHEMBL612794	IC50	4.14	4.14	73000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	18700.0	nM	4.73	Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells by Gri...	19113968
NON-PROTEIN TARGET	IC50	=	43700.0	nM	4.36	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	23743282
U-937	IC50	=	73000.0	nM	4.14	Antiproliferative activity against human U937 cells after 24 hrs by WST-8 assay	17158054

PubMed	DOI	Target Context	# Activities
17158054	10.1016/j.bmc.2006.09.024	U-937	3
1479375	10.1021/np50089a001	Epidermal growth factor receptor	2
19113968	10.1021/np800418j	RAW264.7	2
26602279	10.1016/j.bmcl.2015.11.026	Receptor-type tyrosine-protein phosphatase S	2
1666120	10.1021/np50077a014	Unchecked	1
12502337	10.1021/np020289t	Unchecked	1
12502337	10.1021/np020289t	Candida albicans	1
12502337	10.1021/np020289t	Cryptococcus neoformans	1
1479375	10.1021/np50089a001	NRK	1
23743282	10.1016/j.bmcl.2013.04.032	ADMET	1
23743282	10.1016/j.bmcl.2013.04.032	NON-PROTEIN TARGET	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine