Tan Lab | DSigDB

Gene Set: D4 : CTD - Dequalinium

Collection

D4 : CTD

Chemical Name

Dequalinium ( From PubChem : DEQUALINIUM )

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
456.665 g/mol	2	2	7.3326	False(3/4)

Structure

InChI

InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2

InChIKey

PCSWXVJAIHCTMO-UHFFFAOYSA-P

Links

Gene (19 / 41)

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Source	Type	Unit	Value	Gene	PMID	Other
CTD	decreases(expression)			CCL2		D003868
CTD	decreases(expression)			CCL3		D003868
CTD	decreases(expression)			CCL4		D003868
CTD	decreases(expression)			CCL5		D003868
CTD	decreases(expression)			CXCL8		D003868
CTD	decreases(expression)			IL6R		D003868
CTD	decreases(activity)			KCNN1		D003868
CTD	decreases(reaction)			SLC22A2		D003868
CTD	increases(uptake)			SLC22A2		D003868
CTD	increases(expression)			TP53		D003868
CTD	decreases(expression)			VEGFA		D003868
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	10.000	CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	15.849	CYP2D6	-	GI(Protien) :
PubChem	None	uM		CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	1.585	CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	3.162	CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	6.310	CYP3A4	-	GI(Protien) :
PubChem	None	uM		CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	21.192	FEN1	-	GI(Protien) :
PubChem	Potency	uM	21.192	FEN1	-	GI(Protien) :
PubChem	Potency	uM	10.000	HIF1A	-	GI(Protien) :
PubChem	Potency	uM	7.362	MTOR	-	GI(Protien) :
PubChem	Potency	uM	23.778	RGS4	-	GI(Protien) :
PubChem	Potency	uM	7.499	TDP1	-	GI(Protien) :
PubChem	Potency	uM	9.441	TDP1	-	GI(Protien) :
ChEMBL	AC50	nM	15848.900	CYP2D6	-	Target : CHEMBL289
ChEMBL	AC50	nM	10000.000	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	10000.000	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	15848.900	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	3162.300	CYP3A4	-	Target : CHEMBL340
ChEMBL	AC50	nM	6309.570	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	1584.900	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	6309.600	CYP3A4	-	Target : CHEMBL340
ChEMBL	AC50	nM	1584.890	CYP3A4	-	Target : CHEMBL340
ChEMBL	AC50	nM	3162.280	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	21192.300	FEN1	-	Target : CHEMBL5027
ChEMBL	Potency	nM	10000.000	HIF1A	-	Target : CHEMBL4261
ChEMBL	Potency	nM	19952.600	HSD17B10	-	Target : CHEMBL4159
ChEMBL	Potency	nM	31622.800	HSD17B10	-	Target : CHEMBL4159
ChEMBL	Potency	nM	7362.100	MTOR	-	Target : CHEMBL2842

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