Tan Lab | DSigDB

Gene Set: D4 : CTD - 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone

Collection

D4 : CTD

Chemical Name

2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone ( From PubChem : AA-861 )

FDA	NPC	WHO	Indian	Australia	China	Traditional Herbal	Clinical Trail
Not	Not	Not	Not	Not	Not	Not	Not

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
326.429 g/mol	1	3	3.5209	True

Structure

InChI

InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3

InChIKey

WDEABJKSGGRCQA-UHFFFAOYSA-N

Links

Gene (29 / 59)

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Source	Type	Unit	Value	Gene	PMID	Other
CTD	decreases(reaction)			ALOX5		C036837
CTD	increases(abundance)			ALOX5		C036837
CTD	increases(reaction)			ALOX5		C036837
CTD	decreases(activity)			ALOX5		C036837
CTD	affects(cotreatment)			HSD11B2		C036837
CTD	decreases(expression)			HSD11B2		C036837
CTD	increases(activity)			HSD11B2		C036837
CTD	decreases(reaction)			HSD11B2		C036837
CTD	decreases(reaction)			RELA		C036837
CTD	increases(expression)			RELA		C036837
CTD	increases(expression)			TNFRSF10B		C036837
PubChem	Potency-Replicate_1	uM	11.883	AHR	-	GI(Protien) :
PubChem	AhR Potency (uM)	uM	12.587	AHR	-	GI(Protien) :
PubChem	Potency	uM	1.778	ALDH1A1	-	GI(Protien) :
PubChem	Potency	uM	14.125	ALDH1A1	-	GI(Protien) :
PubChem	AR Potency (uM)	uM	26.603	AR	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	26.603	AR	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	26.832	AR	-	GI(Protien) :
PubChem	Potency	uM	19.953	ATXN2	-	GI(Protien) :
PubChem	Potency	uM	39.811	BAZ2B	-	GI(Protien) :
PubChem	None	uM		CACNA1H	-	GI(Protien) :
PubChem	Potency	uM	31.623	CBX1	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	5.012	CYP2C19	-	GI(Protien) :
PubChem	Potency	uM	5.012	CYP2C9	-	GI(Protien) :
PubChem	Potency	uM	31.623	CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	0.794	CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	17.783	EHMT2	-	GI(Protien) :
PubChem	Potency	uM	18.888	EHMT2	-	GI(Protien) :
PubChem	Potency	uM	31.623	EHMT2	-	GI(Protien) :
PubChem	ER Potency (uM)	uM	14.397	ESR1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	14.960	ESR1	-	GI(Protien) :
PubChem	None	uM		GAPDH	-	GI(Protien) :
PubChem	Potency	uM	11.220	GLS	-	GI(Protien) :
PubChem	None	uM		KCNK3	-	GI(Protien) :
PubChem	Potency	uM	19.953	MAPT	-	GI(Protien) :
PubChem	Potency	uM	31.623	MPHOSPH8	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	23.708	NFE2L2	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	27.642	NFE2L2	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	29.847	PPARG	-	GI(Protien) :
PubChem	None	uM		PPARG	-	GI(Protien) :
PubChem	Potency	uM	23.778	RGS4	-	GI(Protien) :
PubChem	Potency	uM	16.360	TDP1	-	GI(Protien) :
PubChem	Potency	uM	39.811	VDR	-	GI(Protien) :
PubChem	Potency	uM	50.119	VDR	-	GI(Protien) :
ChEMBL	Potency	nM	14125.400	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	Potency	nM	1778.300	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	Potency	nM	39810.700	BAZ2B	-	Target : CHEMBL1741220
ChEMBL	Potency	nM	31622.800	CBX1	-	Target : CHEMBL1741193
ChEMBL	Potency	nM	5011.900	CYP2C19	-	Target : CHEMBL3622
ChEMBL	Potency	nM	5011.900	CYP2C9	-	Target : CHEMBL3397
ChEMBL	Potency	nM	31622.800	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	794.300	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	31622.800	EHMT2	-	Target : CHEMBL6032
ChEMBL	Potency	nM	18887.600	EHMT2	-	Target : CHEMBL6032
ChEMBL	Potency	nM	17782.800	EHMT2	-	Target : CHEMBL6032
ChEMBL	Potency	nM	39810.700	KDM4A	-	Target : CHEMBL5896
ChEMBL	Potency	nM	19952.600	MAPT	-	Target : CHEMBL1293224
ChEMBL	Potency	nM	31622.800	MPHOSPH8	-	Target : CHEMBL1741210

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