SCHEMBL2992795

SCHEMBL2992795

CC(C)C(C(=O)[O-])C(C(=O)[O-])(C(C)C)S(=O)(=O)O.[Na+].[Na+]

nearest known ligand 0.00

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.

⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.

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
SCHEMBL2948510 0.81
SCHEMBL3386238 0.69 ALDH1A1 (0.32)
SCHEMBL670699 0.63
SCHEMBL2992792 0.62 CYP3A4 (0.30)
SCHEMBL30360252 0.61 TSHR (0.40)
SCHEMBL21268826 0.60 CA1 (0.41)
SCHEMBL21269234 0.58 CA2 (0.39)
Lithium Ion SCHEMBL21269557 0.58 CA2 (0.39)
Potassium Ion SCHEMBL21269892 0.58 CA4 (0.42)
SCHEMBL29020430 0.57 ALDH1A1 (0.33)

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100184816-A1 Method for Reducing the Phytotoxicity of Azoles on Dicotyledonous Plants by Adding Additives BAYER CROPSCIENCE AG (DE) 2010-07-22 US claimed
WO-2009000407-A1 METHOD FOR REDUCING THE PHYTOTOXICITY OF AZOLES ON DICOTYLEDONOUS PLANTS BY ADDING ADDITIVES BAYER CROPSCIENCE AG (DE) 2008-12-31 WO claimed
EP-0635548-B1 Thermoplastic resin composition MITSUBISHI CHEM CORP (JP) 1998-03-11 EP claimed
US-20100184816-A1 Method for Reducing the Phytotoxicity of Azoles on Dicotyledonous Plants by Adding Additives BAYER CROPSCIENCE AG (DE) 2010-07-22 US disclosed
WO-2009000407-A1 METHOD FOR REDUCING THE PHYTOTOXICITY OF AZOLES ON DICOTYLEDONOUS PLANTS BY ADDING ADDITIVES BAYER CROPSCIENCE AG (DE) 2008-12-31 WO disclosed