SCHEMBL142227

N#CCCCCCCCS(=O)(=O)O.N#CCCCCCCCS(=O)(=O)O.N#CCCCCCCCS(=O)(=O)O.N#CCCCCCCCS(=O)(=O)O.N#CCCCCCCCS(=O)(=O)O.N#CCCCCCCCS(=O)(=O)O.N#CCCCCCCCS(=O)(=O)O.N#CCCCCCCCS(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

nearest known ligand 0.52

Known targets — ChEMBL curated mechanism

ABCC8 ACE ADORA1 ADORA2A ADORA2B ADORA3 ALDH5A1 ALOX5 ALOX5AP ATP4A ATP4B BRAF CA1 CA12 CA2 CA4 CYSLTR1 DHFR DPEP1 EDNRA EDNRB ESR2 F10 FDPS FGF1 GABBR1 GABBR2 GABRA1 GABRA2 GABRA3 GABRA4 GABRA5 GABRA6 GABRB1 GABRB2 GABRB3 GABRD GABRE GABRG1 GABRG2 GABRG3 GABRP GABRQ GART GNRHR GSC1 HMGCR IMPDH1 IMPDH2 KCNJ11 LY96 NOD2 NR3C1 NS3 NS4A NS5b P2RY1 P2RY12 P2RY2 P2RY4 P2RY6 PBP2X PDE3A PDE3B PDE4A PDE4B PDE4C PDE4D PDK1 PDK2 PDK3 PDK4 PPARG PPAT PTGIR PTGS1 PTGS2 RAF1 RYR1 RYR3 SCN10A SCN11A SCN1A SCN2A SCN3A SCN4A SCN5A SCN7A SCN8A SCN9A SERPINC1 SLC12A1 SLC12A3 SYK THRA THRB TLR3 TLR4 TLR9 TUBA1A TUBA1B TUBA1C TUBA3C TUBA3E TUBA4A TUBB TUBB1 TUBB2A TUBB2B TUBB3 TUBB4A TUBB4B TUBB6 TUBB8 TYMS VKORC1 XDH bla blaIMP-1 blaOXA-33 blaOXA-58 blaT-3 blaT-4 blaT-5 blaT-6 dacA dacB dacC folA folP folP1 ftsI fusA gag gyrA gyrB mecA mrcA mrcB mrdA pbp1a pbp1b pbp2 pbp2a pbp2b pbp3 pbp4 pbpA pbpB pbpC pbpF pol ponB rplA rplB rplC rplD rplE rplF rplJ rplK rplL rplM rplN rplO rplP rplQ rplR rplS rplT rplU rplV rplW rplX rplY rpmA rpmB rpmC rpmD rpmE rpmF rpmG rpmH rpmI rpmJ rpoA rpoB rpoC rpoZ rpsA rpsB rpsC rpsD rpsE rpsF rpsG rpsH rpsI rpsJ rpsK rpsL rpsM rpsN rpsO rpsP rpsQ rpsR rpsS rpsT rpsU ykgM ykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	PTGS1 known ✓	P23219	1/20	0.33

▸	PDE4A known ✓	P27815	1/20	0.33

▸	APP	P05067	1/20	0.41

▸	NLRP3	Q96P20	1/20	0.39

▸	TSHR	P16473	1/20	0.33

▸	LMNA	P02545	1/20	0.33

▸	SLC6A6	P31641	1/20	0.33

▸	CYP2C19	P33261	1/20	0.33

▸	BLM	P54132	1/20	0.33

▸	GBA1	P04062	1/20	0.33

▸	EPHX2	P34913	1/20	0.32

▸	ALDH1A1	P00352	1/20	0.30

▸	TDP1	Q9NUW8	1/20	0.30

▸	MAPT	P10636	1/20	0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compound	similarity	top predicted	shared targets
SCHEMBL9323457	0.95	APP (0.41)	APPNLRP3PTGS1PDE4ATSHR
SCHEMBL3309834	0.95	APP (0.44)	APPNLRP3PTGS1PDE4ATSHR
SCHEMBL3312499	0.93	APP (0.42)	APPNLRP3PTGS1PDE4ATSHR
SCHEMBL3310664	0.93	APP (0.42)	APPNLRP3PTGS1PDE4ATSHR
SCHEMBL9322595	0.88	—	—
SCHEMBL28774460	0.86	APP (0.44)	APPNLRP3PTGS1PDE4ATSHR
SCHEMBL11216010	0.84	GBA1 (0.36)	APPNLRP3GBA1EPHX2
SCHEMBL10773579	0.80	NLRP3 (0.38)	APPNLRP3PTGS1PDE4ATSHR
SCHEMBL210531	0.78	—	—
SCHEMBL8894318	0.77	TSHR (0.44)	NLRP3TSHRLMNAEPHX2ALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-20120058568-A1	LIQUID CHROMATOGRAPH AND ANALYSIS METHOD	HITACHI HIGH-TECHNOLOGIES CORPORATION (JP)	2012-03-08	—	—	US	disclosed