Compound Detail

CHEMBL465423

DEACETYLGEDUNIN

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CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL465423
Name	DEACETYLGEDUNIN
Phase	Preclinical
Structure Type	MOL
InChI Key	HCEYJYMNIQHPPK-DXTZDJJUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

3.99

ALogP

HBA

HBD

89.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 5.48

EC50 2 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.93	5.93	1164.0	1
Plasmodium falciparum CHEMBL364	IC50	5.48	5.385	3290.0	2
RAW264.7 CHEMBL612557	IC50	5.04	4.73	9191.0	2
HepG2 CHEMBL395	IC50	4.99	4.99	10260.0	1
SK-BR-3 CHEMBL613834	IC50	4.92	4.8	12000.0	2
dengue virus type 2 CHEMBL613966	EC50	4.9	4.9	12500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.8	4.785	16000.0	2
MCF7 CHEMBL387	IC50	4.54	4.54	28960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1164.0	nM	5.93	PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of...	-
Plasmodium falciparum	IC50	=	3290.0	nM	5.48	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a...	20669933
Plasmodium falciparum	IC50	=	5140.0	nM	5.29	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ...	20669933
RAW264.7	IC50	=	9191.0	nM	5.04	Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-induce...	35427124
HepG2	IC50	=	10260.0	nM	4.99	Cytotoxicity against human HepG2 cells after 3 days by MTT assay	19908853
SK-BR-3	IC50	=	12000.0	nM	4.92	Cytotoxicity against human SK-BR-3 cells assessed as cell viability after 48 hrs...	21381696
dengue virus type 2	EC50	=	12500.0	nM	4.9	Antiviral activity against dengue virus 2 infected in human HuH7 cells after 72 ...	25330401
NON-PROTEIN TARGET	IC50	=	16000.0	nM	4.8	Cytotoxicity against human ChaGo cells after 3 days by MTT assay	19908853
NON-PROTEIN TARGET	IC50	=	16900.0	nM	4.77	Cytotoxicity against human AZ-521 cells assessed as cell viability after 48 hrs ...	21381696
SK-BR-3	IC50	=	21090.0	nM	4.68	Antiproliferative activity against human SKBr3 cells after 72 hrs	18816111
MCF7	IC50	=	28960.0	nM	4.54	Antiproliferative activity against human MCF7 cells after 72 hrs	18816111
RAW264.7	IC50	=	37580.0	nM	4.42	Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay	21733687

PubMed	DOI	Target Context	# Activities
35427124	10.1021/acs.jnatprod.2c00203	NACHT, LRR and PYD domains-containing protein 3	27
-	10.1271/bbb.56.1835	Reticulitermes speratus	15
-	10.1016/j.cropro.2005.01.009	Cnaphalocrocis medinalis	8
35427124	10.1021/acs.jnatprod.2c00203	THP-1	8
9134742	10.1021/np9605394	Plasmodium falciparum	4
21733687	10.1016/j.bmcl.2011.06.010	RAW264.7	3
21381696	10.1021/np100783k	NON-PROTEIN TARGET	2
20669933	10.1021/np100325q	Plasmodium falciparum	2
35427124	10.1021/acs.jnatprod.2c00203	J774.A1	2
19908853	10.1021/np900640u	NON-PROTEIN TARGET	2
35427124	10.1021/acs.jnatprod.2c00203	RAW264.7	2
16989525	10.1021/np068021f	P388	1
21381696	10.1021/np100783k	SK-BR-3	1
19908853	10.1021/np900640u	SW-620	1
19908853	10.1021/np900640u	HepG2	1
18816111	10.1021/jm8007486	MCF7	1
6619886	10.1021/np50027a015	P388	1
17253841	10.1021/np0680230	L6	1
35427124	10.1021/acs.jnatprod.2c00203	P2X purinoceptor 7	1
17253841	10.1021/np0680230	Trypanosoma brucei rhodesiense	1

Data from ChEMBL 36 via Core Engine