SCHEMBL459856

SCHEMBL459856

CCCCCCCC/C=C\CCCCCCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

nearest known ligand 0.53

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

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 20)

geneUniProtsupporting neighboursconfidence
CA2 known ✓ P00918 1/20 0.47
CA1 known ✓ P00915 1/20 0.45
FABP3 P05413 7/20 0.50
EPHX2 P34913 1/20 0.48
FAAH O00519 2/20 0.44
GMNN O75496 1/20 0.44
USP2 O75604 1/20 0.44
LMNA P02545 1/20 0.44
CYP1A2 P05177 1/20 0.44
POLB P06746 1/20 0.44
MAPT P10636 1/20 0.44
CYP2C9 P11712 1/20 0.44
ALOX15 P16050 1/20 0.44
APEX1 P27695 1/20 0.44
CYP2C19 P33261 1/20 0.44
RECQL P46063 1/20 0.44
BLM P54132 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
HSD17B10 Q99714 1/20 0.44
DUSP3 P51452 1/20 0.44

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.

Compoundsimilaritytop predictedshared targets
Potassium Ion SCHEMBL1094530 0.97 FABP3 (0.53) FABP3EPHX2FAAHGMNNUSP2
SCHEMBL25301056 0.91 CA2 (0.56) EPHX2CA2CA1MAPTRECQL
SCHEMBL2123674 0.91 CA2 (0.56) EPHX2CA2CA1MAPTRECQL
SCHEMBL3018922 0.91 CA2 (0.56) EPHX2CA2CA1MAPTRECQL
SCHEMBL8076961 0.87 FAAH (0.50) FABP3EPHX2FAAHGMNNUSP2
SCHEMBL31402375 0.84 EPHX2 (0.48) FABP3EPHX2FAAH
SCHEMBL1534918 0.84 FAAH (0.51) FABP3EPHX2FAAHGMNNUSP2
Sulfuric Acid SCHEMBL325122 0.83 CA2 (0.67) FABP3EPHX2CA2CA1FAAH
SCHEMBL2231242 0.83 EPHX2 (0.44) FABP3EPHX2FAAH
Sulfuric Acid SCHEMBL2231589 0.82 CA2 (0.70) FABP3EPHX2CA2CA1FAAH

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 65 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040137056-A1 Wet granulation formulation for bisphosphonic acids KATDARE ASHOK V (US) 2004-07-15 US claimed
US-6692764-B2 TREATMENT AND PREVENTION OF DISEASES INVOLVING BONE RESORPTION, ESPECIALLY OSTEOPOROSIS, PAGET'S DISEASE, MALIGNANT HYPERCALCEMIA, AND METASTATIC BONE DISEASE; BINDER-FREE TABLETS MERCK & CO., INC. 2004-02-17 US claimed
US-20030032628-A1 Wet granulation formulation for bisphosphonic acids MERCK & CO., INC. 2003-02-13 US claimed
EP-0756484-B1 WET GRANULATION FORMULATION FOR BISPHOSPHONIC ACIDS MERCK & CO INC (US) 2002-10-09 EP claimed
US-20020137727-A1 Wet granulation formulation for bisphosphonic acids MERCK & CO., INC. 2002-09-26 US claimed
US-20010007863-A1 Wet granulation formulation for bisphosphonic acids MERCK & CO., INC. 2001-07-12 US claimed
EP-0756484-A1 WET GRANULATION FORMULATION FOR BISPHOSPHONIC ACIDS MERCK & CO. INC. (US) 1997-02-05 EP claimed
WO-1995029679-A1 WET GRANULATION FORMULATION FOR BISPHOSPHONIC ACIDS MERCK & CO., INC. (US) 1995-11-09 WO claimed
EP-3206671-B1 PROCESS FOR PREPARING A DIRECTLY COMPRESSIBLE ERYTHRITOL AND USES THEREOF CARGILL INC (US) 2024-06-12 EP disclosed
EP-3146537-B1 AMPHIPHILIC MAGNETIC NANOPARTICLES AND AGGREGATES TO REMOVE HYDROCARBONS AND METAL IONS AND SYNTHESIS THEREOF MILANO POLITECNICO (IT) 2020-04-08 EP disclosed
US-10463620-B2 Process for preparing a directly compressible erythritol and uses thereof CARGILL, INCORPORATED (US) 2019-11-05 US disclosed
US-10418159-B2 Amphiphilic magnetic nanoparticles and aggregates to remove hydrocarbons and metal ions and synthesis thereof POLITECNICO DI MILANO (IT) 2019-09-17 US disclosed
EP-2691415-B1 METHOD FOR PRODUCING SOLID FORMULATIONS COMPRISING IMMUNOGLOBULIN SINGLE VARIABLE DOMAINS ABLYNX NV (BE) 2018-07-11 EP disclosed
US-20170304206-A1 PROCESS FOR PREPARING A DIRECTLY COMPRESSIBLE ERYTHRITOL AND USES THEREOF CARGILL, INCORPORATED 2017-10-26 US disclosed
EP-0857020-A4 WET GRANULATION FORMULATION OF A GROWTH HORMONE SECRETAGOGUE MERCK & CO INC (US) 1999-01-07 EP disclosed
EP-0857020-A1 WET GRANULATION FORMULATION OF A GROWTH HORMONE SECRETAGOGUE Merck & Co., Inc. (US) 1998-08-12 EP disclosed
WO-1997015191-A1 WET GRANULATION FORMULATION OF A GROWTH HORMONE SECRETAGOGUE MERCK & CO., INC. (US) 1997-05-01 WO disclosed
EP-0756484-A1 WET GRANULATION FORMULATION FOR BISPHOSPHONIC ACIDS MERCK & CO. INC. (US) 1997-02-05 EP disclosed
WO-1996012476-A1 WET GRANULATION FORMULATION FOR A PIPERAZINYLCAMPHORSULFONYL OXYTOCIN RECEPTOR ANTAGONIST MERCK & CO., INC. (US) 1996-05-02 WO disclosed
WO-1995029679-A1 WET GRANULATION FORMULATION FOR BISPHOSPHONIC ACIDS MERCK & CO., INC. (US) 1995-11-09 WO disclosed