Compound Detail

CHEMBL155085

ILIMAQUINONE

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C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL155085
Name	ILIMAQUINONE
Phase	Preclinical
Structure Type	MOL
InChI Key	JJWITJNSXCXULM-YVUMSICPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.5

MW (Da)

4.67

ALogP

HBA

HBD

63.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.23	5.23	5900.0	1
HeLa CHEMBL399	IC50	5.12	5.12	7600.0	1
MCF7 CHEMBL387	IC50	5.08	5.08	8300.0	1
WI-38 CHEMBL614391	IC50	5.01	5.01	9700.0	1
BV-2 CHEMBL614781	IC50	4.98	4.98	10400.0	1
A2780 CHEMBL614004	IC50	4.96	4.96	10900.0	1
Adenosylhomocysteinase CHEMBL2664	IC50	4.4	4.4	40000.0	1
DNA polymerase beta CHEMBL2392	IC50	4.34	4.34	45200.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	4.04	4.04	92000.0	1
Cholesteryl ester transfer protein CHEMBL3572	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	5900.0	nM	5.23	Cytotoxicity against human A549 cells assessed as decrease in cell viability aft...	28558970
HeLa	IC50	=	7600.0	nM	5.12	Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft...	28558970
MCF7	IC50	=	8300.0	nM	5.08	Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft...	28558970
WI-38	IC50	=	9700.0	nM	5.01	Cytotoxicity against human WI38 cells assessed as decrease in cell viability aft...	28558970
BV-2	IC50	=	10400.0	nM	4.98	Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-stimu...	28262525
A2780	IC50	=	10900.0	nM	4.96	Cytotoxicity against human A2780 cells	15497946
Adenosylhomocysteinase	IC50	=	40000.0	nM	4.4	Inhibition of S-adenosyl-L-homocysteine hydrolase after 10 mins by scintillation...	19692248
DNA polymerase beta	IC50	=	45200.0	nM	4.34	Inhibition of DNA polymerase beta lyase activity	15497946
M-phase inducer phosphatase 2	IC50	=	92000.0	nM	4.04	Inhibition of GST-fused human recombinant Cdc25B2 (275-539) catalytic domain	15497946
Cholesteryl ester transfer protein	IC50	=	100000.0	nM	4.0	Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by ...	-

PubMed	DOI	Target Context	# Activities
23731014	10.1021/np400320r	Unchecked	4
20189813	10.1016/j.bmc.2010.02.007	Unchecked	4
28262525	10.1016/j.bmcl.2017.02.040	BV-2	3
23731014	10.1021/np400320r	T47D	2
10978215	10.1021/np990502u	Plasmodium falciparum	2
15497946	10.1021/np049849+	A2780	1
21155589	10.1021/np100669p	NCI-H460	1
32040314	10.1021/acs.jnatprod.9b00886	MCF7	1
21155589	10.1021/np100669p	SF-268	1
19692248	10.1016/j.bmc.2009.07.061	Adenosylhomocysteinase	1
1294693	10.1021/np50090a001	Phospholipase A2	1
15332859	10.1021/np0340246	MDA-MB-231	1
-	10.1016/0960-894X(95)00081-4	Cholesteryl ester transfer protein	1
15497946	10.1021/np049849+	M-phase inducer phosphatase 2	1
15497946	10.1021/np049849+	DNA polymerase beta	1
9051909	10.1021/np9605302	A549	1
9051909	10.1021/np9605302	NON-PROTEIN TARGET	1
9051909	10.1021/np9605302	P388	1
10978215	10.1021/np990502u	Trypanosoma brucei rhodesiense	1
10978215	10.1021/np990502u	Unchecked	1

Data from ChEMBL 36 via Core Engine