Tan Lab | DSigDB

Gene Set: D4 : TTD - SB222200

Collection

D4 : TTD

Chemical Name

SB222200 ( From PubChem : SB 222200 )

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
380.482 g/mol	1	3	6.4822	False(3/4)

Structure

InChI

InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1

InChIKey

MQNYRKWJSMQECI-QFIPXVFZSA-N

Links

Gene (8 / 22)

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Source	Type	Unit	Value	Gene	PMID	Other
TTD	Antagonist			TACR3		Clinical trial target
TTD	Inhibitor			TACR3		Clinical trial target
TTD	Drug(s)			TACR3		Clinical trial target
PubChem	Potency	uM	5.012	ALDH1A1	-	GI(Protien) :
PubChem	Potency	uM	15.849	ALDH1A1	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	25.119	CYP2C19	-	GI(Protien) :
PubChem	Potency	uM	12.589	CYP2C9	-	GI(Protien) :
PubChem	Potency	uM	7.943	CYP3A4	-	GI(Protien) :
PubChem	None	uM		CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	12.589	NFKB1	-	GI(Protien) :
PubChem	Potency	uM	15.849	TSHR	-	GI(Protien) :
PubChem	Potency	uM	25.119	TSHR	-	GI(Protien) :
ChEMBL	Potency	nM	15848.900	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	Potency	nM	5011.900	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	Potency	nM	25118.900	CYP2C19	-	Target : CHEMBL3622
ChEMBL	Potency	nM	12589.300	CYP2C9	-	Target : CHEMBL3397
ChEMBL	AC50	nM	7943.280	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	7943.300	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	12589.300	NFKB1	-	Target : CHEMBL3251
ChEMBL	Potency	nM	25118.900	TSHR	-	Target : CHEMBL1963
ChEMBL	Potency	nM	15848.900	TSHR	-	Target : CHEMBL1963

Download gene sets

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