Compound Detail

CHEMBL88985

DEHYDROCOSTUSLACTONE

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C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88985
Name	DEHYDROCOSTUSLACTONE
Phase	Preclinical
Structure Type	MOL
InChI Key	NETSQGRTUNRXEO-XUXIUFHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

230.3

MW (Da)

3.02

ALogP

HBA

HBD

26.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 12 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.43	5.262	3700.0	5
HL-60 CHEMBL383	IC50	5.28	5.28	5300.0	1
K562 CHEMBL385	IC50	5.28	5.28	5300.0	1
Transcriptional activator Myb CHEMBL2380186	IC50	5.02	5.02	9540.0	2
A549 CHEMBL392	IC50	5.0	5.0	10000.0	1
Unchecked CHEMBL612545	IC50	4.85	4.85	14000.0	1
RAW264.7 CHEMBL612557	IC50	4.67	4.67	21530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3700.0	nM	5.43	Cytotoxicity against human HL60/A cells after 18 hrs by annexin-V labeling-based...	22985027
NON-PROTEIN TARGET	IC50	=	3700.0	nM	5.43	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	26832219
NON-PROTEIN TARGET	IC50	=	5100.0	nM	5.29	Cytotoxicity against human HL60/ADR cells after 72 hrs by MTT assay	26832219
HL-60	IC50	=	5300.0	nM	5.28	Cytotoxicity against human HL60 cells after 18 hrs by annexin-V labeling-based f...	22985027
K562	IC50	=	5300.0	nM	5.28	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	26832219
NON-PROTEIN TARGET	IC50	=	6600.0	nM	5.18	Cytotoxicity against human K562/A02 cells after 72 hrs by MTT assay	26832219
Transcriptional activator Myb	IC50	=	9549.93	nM	5.02	Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ...	23501116
Transcriptional activator Myb	IC50	=	9540.0	nM	5.02	Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ...	23501116
A549	IC50	=	10000.0	nM	5.0	Inhibition of IL-1-beta-induced ICAM1 expression in human A549 cells	9917276
NON-PROTEIN TARGET	IC50	=	10500.0	nM	4.98	Cytotoxicity against human KG1a cells after 72 hrs by MTT assay	26832219
Unchecked	IC50	=	14000.0	nM	4.85	Inhibition of killing activity of CD8+ specific mouse CTL-OE4 cells	9917276
RAW264.7	IC50	=	21530.0	nM	4.67	Inhibition of LPS-induced NO production in mouse RAW264.7 cells preincubated for...	39149113

PubMed	DOI	Target Context	# Activities
10509909	10.1016/s0960-894x(99)00442-4	Rattus norvegicus	6
11087474	10.1021/jf0005364	Solanum lycopersicum	6
11087474	10.1021/jf0005364	Lactuca sativa	6
11087474	10.1021/jf0005364	Lepidium sativum	6
11087474	10.1021/jf0005364	Triticum aestivum	6
22985027	10.1021/jm301064b	NON-PROTEIN TARGET	5
26832219	10.1016/j.bmcl.2016.01.046	NON-PROTEIN TARGET	4
39149113	10.1039/d4md00301b	RAW264.7	4
16945528	10.1016/j.bmcl.2006.08.021	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	3
14510592	10.1021/np030147e	Staphylococcus aureus	2
14510592	10.1021/np030147e	HepG2	2
23501116	10.1016/j.ejmech.2013.02.018	Transcriptional activator Myb	2
14510592	10.1021/np030147e	HeLa	2
14510592	10.1021/np030147e	OVCAR-3	2
14510592	10.1021/np030147e	Enterococcus faecalis	1
9917276	10.1021/np980092u	Unchecked	1
9917276	10.1021/np980092u	A549	1
23062825	10.1016/j.bmc.2012.09.040	Acetylcholinesterase	1
14510592	10.1021/np030147e	Escherichia coli	1
9784148	10.1021/np970333i	Mycobacterium avium	1

Data from ChEMBL 36 via Core Engine