Tan Lab | DSigDB

Gene Set: D4 : TTD - Celecoxib

Collection

D4 : TTD

Chemical Name

Celecoxib ( From PubChem : CELECOXIB )

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
381.372 g/mol	1	5	5.295	False(3/4)

Structure

InChI

InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

InChIKey

Links

Gene (15 / 33)

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Source	Type	Unit	Value	Gene	PMID	Other
TTD	Inhibitor			PTGS2		Successful target
TTD	Drug(s)			PTGS2		Successful target
PubChem	Potency-Replicate_1	uM	23.915	AR	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	60.882	AR	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	68.590	AR	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	29.849	CYP19A1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	30.513	CYP19A1	-	GI(Protien) :
PubChem	Potency	uM	15.849	CYP3A4	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	7.498	ESR1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	23.891	ESR1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	23.891	ESR1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	54.941	ESR1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	61.645	ESR1	-	GI(Protien) :
PubChem	None	uM		MC4R	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	13.685	NFE2L2	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	14.859	NFE2L2	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	26.601	NFE2L2	-	GI(Protien) :
PubChem	Potency	uM	66.824	NFE2L2	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	5.623	NR1I2	-	GI(Protien) :
PubChem	None	uM		NR3C1	-	GI(Protien) :
PubChem	None	uM		OPRM1	-	GI(Protien) :
PubChem	None	uM		PLA2G7	-	GI(Protien) :
PubChem	None	uM		PLA2G7	-	GI(Protien) :
PubChem	Active Concentration	uM	20.000	PTGER2	-	GI(Protien) :
PubChem	None	uM		PTGER2	-	GI(Protien) :
PubChem	None	uM		PTGER2	-	GI(Protien) :
ChEMBL	Potency	nM	15848.900	CYP3A4	-	Target : CHEMBL340
ChEMBL	Activity	-		MT-CO2	-	Target : CHEMBL6174
ChEMBL	Activity	-		MT-CO2	-	Target : CHEMBL6174
ChEMBL	Inhibition	-		PTGES	-	Target : CHEMBL5658
ChEMBL	Activity	-		PTGES	-	Target : CHEMBL5658
ChEMBL	Inhibition	-		PTGES	-	Target : CHEMBL5658
ChEMBL	Inhibition	-		STAT3	-	Target : CHEMBL4026

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