Compound Detail

CHEMBL1801950

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801950
Phase	Preclinical
Structure Type	MOL
InChI Key	NEQZWEXWOFPKOT-ULSULSEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

1.60

ALogP

HBA

HBD

113.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	5.92	5.92	1200.0	1
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	IC50	5.89	5.89	1300.0	1
HT-29 CHEMBL384	IC50	5.36	5.36	4400.0	1
MCF7 CHEMBL387	IC50	5.31	5.31	4900.0	1
MDA-MB-435 CHEMBL614697	IC50	5.26	5.26	5500.0	1
SF-268 CHEMBL613977	IC50	5.25	5.25	5600.0	1
Splenocyte CHEMBL612422	IC50	5.22	5.215	6000.0	2
Transcription factor p65 CHEMBL5533	IC50	4.94	4.94	11500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	1200.0	nM	5.92	Cytotoxicity against human H460 cells after 72 hrs by MTS assay	21513293
Mitogen-activated protein kinase kinase kinase 7	IC50	=	1300.0	nM	5.89	Inhibition of TAK1 (unknown origin)	26481152
HT-29	IC50	=	4400.0	nM	5.36	Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay	21513293
MCF7	IC50	=	4900.0	nM	5.31	Cytotoxicity against human MCF7 cells after 72 hrs by MTS assay	21513293
MDA-MB-435	IC50	=	5500.0	nM	5.26	Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTS assay	21513293
SF-268	IC50	=	5600.0	nM	5.25	Cytotoxicity against human SF268 cells after 72 hrs by MTS assay	21513293
Splenocyte	IC50	=	6000.0	nM	5.22	Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of...	33544615
Splenocyte	IC50	=	6200.0	nM	5.21	Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of...	33544615
Transcription factor p65	IC50	=	11500.0	nM	4.94	Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by E...	21513293

PubMed	DOI	Target Context	# Activities
33544615	10.1021/acs.jnatprod.0c01344	Splenocyte	3
21513293	10.1021/np200062x	MCF7	1
21513293	10.1021/np200062x	NCI-H460	1
21513293	10.1021/np200062x	SF-268	1
21513293	10.1021/np200062x	HT-29	1
21513293	10.1021/np200062x	MDA-MB-435	1
21513293	10.1021/np200062x	Transcription factor p65	1
21513293	10.1021/np200062x	Escherichia coli	1
21513293	10.1021/np200062x	Staphylococcus aureus	1
21513293	10.1021/np200062x	Mycolicibacterium smegmatis	1
21513293	10.1021/np200062x	Bacillus subtilis	1
26481152	10.1016/j.bmc.2015.09.037	Mitogen-activated protein kinase kinase kinase 7	1

Data from ChEMBL 36 via Core Engine