Compound Detail

CHEMBL137803

ISOALANTOLACTONE

Enter ChEMBL ID:

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

C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL137803
Name	ISOALANTOLACTONE
Phase	Preclinical
Structure Type	MOL
InChI Key	CVUANYCQTOGILD-QVHKTLOISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

232.3

MW (Da)

3.24

ALogP

HBA

HBD

26.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	6.4	6.4	400.0	1
MCF7 CHEMBL387	IC50	6.22	6.22	600.0	1
A549 CHEMBL392	IC50	6.22	6.22	600.0	1
NCI-H520 CHEMBL614099	IC50	6.05	6.05	900.0	1
K562 CHEMBL385	IC50	5.92	5.92	1200.0	2
NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208	IC50	5.18	5.18	6580.0	1
HeLa CHEMBL399	IC50	5.09	5.09	8150.0	1
Transcriptional activator Myb CHEMBL2380186	IC50	4.72	4.72	19230.0	2

Parameter	Value	Units	Species
AUC	230.1	ng.hr.mL-1	Mus musculus
CL	152.3	mL.min-1.g-1	Mus musculus
CL	307.8	mL.min-1.g-1	Homo sapiens
Cmax	683.11	nM	Mus musculus
T1/2	0.1517	hr	Mus musculus
T1/2	0.0745	hr	Homo sapiens
T1/2	2.11	hr	Mus musculus
Tmax	0.22	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	400.0	nM	6.4	Antiproliferative activity against mouse P388 cells	-
MCF7	IC50	=	600.0	nM	6.22	Antiproliferative activity against human MCF7 cells	-
A549	IC50	=	600.0	nM	6.22	Antiproliferative activity against human A549 cells	-
NCI-H520	IC50	=	900.0	nM	6.05	Antiproliferative activity against human NCI-H520 cells	-
K562	IC50	=	1200.0	nM	5.92	In vitro inhibitory activity against K562 human leukemia cell line	11212128
K562	IC50	=	1200.0	nM	5.92	Antiproliferative activity against human K562 cells	-
NACHT, LRR and PYD domains-containing protein 3	IC50	=	6580.0	nM	5.18	Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells a...	38686671
HeLa	IC50	=	8150.0	nM	5.09	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	31784199
Transcriptional activator Myb	IC50	=	19230.92	nM	4.72	Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ...	23501116
Transcriptional activator Myb	IC50	=	19230.0	nM	4.72	Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ...	23501116

PubMed	DOI	Target Context	# Activities
-	10.1016/j.cropro.2005.05.008	Sitophilus oryzae	37
-	10.1016/j.cropro.2005.05.008	Triticum aestivum	24
38686671	10.1021/acs.jmedchem.4c00357	ADMET	16
33289551	10.1021/acs.jmedchem.0c00894	Nuclear receptor subfamily 4 group A member 2	9
11212128	10.1016/s0960-894x(00)00686-7	K562	7
7411546	10.1021/jm00183a013	Cavia porcellus	6
-	10.1021/np50040a010	Aedes atropalpus	4
33289551	10.1021/acs.jmedchem.0c00894	Unchecked	3
23501116	10.1016/j.ejmech.2013.02.018	Transcriptional activator Myb	2
23451797	10.1021/np300742d	HUVEC	2
22137340	10.1016/j.bmcl.2011.11.041	Estrogen receptor	2
3060564	10.1021/np50059a009	Salmonella typhimurium	2
38686671	10.1021/acs.jmedchem.4c00357	NACHT, LRR and PYD domains-containing protein 3	2
18271521	10.1021/jm701318x	Platelet	1
1431933	10.1021/np50086a003	NON-PROTEIN TARGET	1
11212128	10.1016/s0960-894x(00)00686-7	NCI-H520	1
11212128	10.1016/s0960-894x(00)00686-7	P388	1
11212128	10.1016/s0960-894x(00)00686-7	WiDr	1
11212128	10.1016/s0960-894x(00)00686-7	A549	1
11212128	10.1016/s0960-894x(00)00686-7	MCF7	1

Data from ChEMBL 36 via Core Engine