Tan Lab | DSigDB

Gene Set: D4 : TTD - Raloxifene

Collection

D4 : TTD

Chemical Name

Raloxifene ( From PubChem : RALOXIFENE )

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
473.583 g/mol	2	6	6.0131	False(3/4)

Structure

InChI

InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

InChIKey

GZUITABIAKMVPG-UHFFFAOYSA-N

Links

Gene (19 / 57)

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Source	Type	Unit	Value	Gene	PMID	Other
TTD	Modulator			ESR1		Successful target
TTD	Drug(s)			ESR1		Successful target
PubChem	Potency	uM	0.501	ALDH1A1	-	GI(Protien) :
PubChem	Potency	uM	1.122	ALDH1A1	-	GI(Protien) :
PubChem	Potency	uM	28.184	ATXN2	-	GI(Protien) :
PubChem	Potency	uM	28.184	ATXN2	-	GI(Protien) :
PubChem	Potency	uM	31.623	CBX1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	0.004	CYP19A1	-	GI(Protien) :
PubChem	None	uM		CYP19A1	-	GI(Protien) :
PubChem	Potency	uM	10.000	CYP2C19	-	GI(Protien) :
PubChem	None	uM		CYP2C19	-	GI(Protien) :
PubChem	Potency	uM	7.943	CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	25.119	CYP2D6	-	GI(Protien) :
PubChem	None	uM		CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	1.259	CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	2.512	CYP3A4	-	GI(Protien) :
PubChem	None	uM		CYP3A4	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	0.001	ESR1	-	GI(Protien) :
PubChem	ER Potency (uM)	uM	0.003	ESR1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	0.004	ESR1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM		ESR1	-	GI(Protien) :
PubChem	Potency	uM	2.818	GLS	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	57.153	HSPB1	-	GI(Protien) :
PubChem	None	uM		ITGA4	-	GI(Protien) :
PubChem	Potency	uM	15.849	THPO	-	GI(Protien) :
PubChem	Potency	uM	19.953	TP53	-	GI(Protien) :
PubChem	Potency	uM	25.119	TP53	-	GI(Protien) :
ChEMBL	Potency	nM	2511.900	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	Potency	nM	1122.000	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	Potency	nM	501.200	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	Potency	nM	31622.800	CBX1	-	Target : CHEMBL1741193
ChEMBL	Inhibition	-		CYP1A2	-	Target : CHEMBL3356
ChEMBL	Potency	nM	10000.000	CYP2C19	-	Target : CHEMBL3622
ChEMBL	AC50	nM	10000.000	CYP2C19	-	Target : CHEMBL3622
ChEMBL	Inhibition	-		CYP2C19	-	Target : CHEMBL3622
ChEMBL	AC50	nM	25118.900	CYP2D6	-	Target : CHEMBL289
ChEMBL	Inhibition	-		CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	7943.300	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	25118.900	CYP2D6	-	Target : CHEMBL289
ChEMBL	AC50	nM	7943.280	CYP2D6	-	Target : CHEMBL289
ChEMBL	AC50	nM	1258.930	CYP3A4	-	Target : CHEMBL340
ChEMBL	AC50	nM	2511.890	CYP3A4	-	Target : CHEMBL340
ChEMBL	Inhibition	-		CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	1258.900	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	2511.900	CYP3A4	-	Target : CHEMBL340
ChEMBL	Activity	-		ESR1	-	Target : CHEMBL206
ChEMBL	Activity	-		ESR1	-	Target : CHEMBL206
ChEMBL	Activity	-		ESR2	-	Target : CHEMBL242
ChEMBL	Activity	-		ESR2	-	Target : CHEMBL242
ChEMBL	Potency	nM	7943.300	HSD17B10	-	Target : CHEMBL4159
ChEMBL	Inhibition	-		IL6R	-	Target : CHEMBL3137266
ChEMBL	Inhibition	-		IL6ST	-	Target : CHEMBL3137266
ChEMBL	Activity	-		IL6ST	-	Target : CHEMBL3124734
ChEMBL	Potency	nM	14125.400	MAPT	-	Target : CHEMBL1293224
ChEMBL	Potency	nM	15848.900	THPO	-	Target : CHEMBL1293256
ChEMBL	Potency	nM	19952.600	TP53	-	Target : CHEMBL4096
ChEMBL	Potency	nM	25118.900	TP53	-	Target : CHEMBL4096

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