Tan Lab | DSigDB

Gene Set: D4 : TTD - MRS-1220

Collection

D4 : TTD

Chemical Name

MRS-1220 ( From PubChem : MRS 1220 )

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
403.821 g/mol	1	7	4.4451	True

Structure

InChI

InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)

InChIKey

Links

Gene (8 / 19)

⊖ Less

Source	Type	Unit	Value	Gene	PMID	Other
TTD	Antagonist			ADORA3		Successful target
PubChem	Potency	uM	21.136	APOBEC3G	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	1.585	CYP2C19	-	GI(Protien) :
PubChem	None	uM		CYP2C19	-	GI(Protien) :
PubChem	Potency	uM	3.162	CYP2C9	-	GI(Protien) :
PubChem	None	uM		CYP2C9	-	GI(Protien) :
PubChem	Potency	uM	10.000	CYP2D6	-	GI(Protien) :
PubChem	None	uM		CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	37.686	RGS4	-	GI(Protien) :
ChEMBL	AC50	nM	199.530	CYP1A2	-	Target : CHEMBL3356
ChEMBL	Potency	nM	1584.900	CYP2C19	-	Target : CHEMBL3622
ChEMBL	AC50	nM	1584.890	CYP2C19	-	Target : CHEMBL3622
ChEMBL	AC50	nM	3162.280	CYP2C9	-	Target : CHEMBL3397
ChEMBL	Potency	nM	3162.300	CYP2C9	-	Target : CHEMBL3397
ChEMBL	AC50	nM	10000.000	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	10000.000	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	3981.100	HSD17B10	-	Target : CHEMBL4159

Download gene sets