Compound Detail

CHEMBL1797233

CHAETOMUGILIN I

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C/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1797233
Name	CHAETOMUGILIN I
Phase	Preclinical
Structure Type	MOL
InChI Key	BYFBAJVBSPNIFS-YJTDBNEFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.9

MW (Da)

3.73

ALogP

HBA

HBD

83.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	6.52	6.17	300.0	2
Unchecked CHEMBL612545	IC50	6.05	6.05	900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	300.0	nM	6.52	Inhibition of nitric oxide production in LPS-stimulated mouse RAW264.7 cells pre...	26343828
Unchecked	IC50	=	900.0	nM	6.05	Inhibition of TNFalpha-induced NF-kappaB activity (unknown origin) transfected i...	26343828
RAW264.7	IC50	=	1500.0	nM	5.82	Cytotoxicity against LPS-stimulated mouse RAW264.7 cells assessed as cell surviv...	26343828

PubMed	DOI	Target Context	# Activities
26343828	10.1016/j.bmcl.2015.08.063	RAW264.7	4
26343828	10.1016/j.bmcl.2015.08.063	Unchecked	2
21640594	10.1016/j.bmc.2011.05.008	P388	1
21640594	10.1016/j.bmc.2011.05.008	HL-60	1
21640594	10.1016/j.bmc.2011.05.008	L1210	1
21640594	10.1016/j.bmc.2011.05.008	KB	1
26343828	10.1016/j.bmcl.2015.08.063	HEK293	1

Data from ChEMBL 36 via Core Engine