SCHEMBL8746147

SCHEMBL8746147

O=C(O)c1cc(OCCCS(=O)(=O)[O-])cc(C(=O)O)c1.[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 17)

geneUniProtsupporting neighboursconfidence
PLA2G2A P14555 1/20 0.53
KMT2A Q03164 2/20 0.42
MEN1 O00255 1/20 0.42
LCK P06239 1/20 0.39
FYN P06241 1/20 0.39
PKM P14618 1/20 0.39
TP53 P04637 1/20 0.38
TSHR P16473 1/20 0.38
PLA2G4B P0C869 3/20 0.37
ALDH1A1 P00352 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
S1PR3 Q99500 1/20 0.36
HTT P42858 1/20 0.36
PABPC1 P11940 1/20 0.36
EIF4H Q15056 1/20 0.36
CTDSP1 Q9GZU7 1/20 0.36

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
SCHEMBL8959009 0.89 PLA2G2A (0.41) PLA2G2AKMT2AMEN1TP53TSHR
SCHEMBL2470436 0.84 MAPT (0.45) PLA2G2AKMT2AMEN1ALDH1A1L3MBTL1
SCHEMBL340217 0.83 PLA2G2A (0.56) PLA2G2AKMT2AMEN1LCKFYN
SCHEMBL28529167 0.82 PLA2G2A (0.67) PLA2G2AKMT2AMEN1PKMTP53
SCHEMBL8959016 0.81 PLA2G2A (0.54) PLA2G2AKMT2AMEN1LCKFYN
SCHEMBL18876765 0.79 PLA2G2A (0.60) PLA2G2AKMT2AMEN1LCKFYN
SCHEMBL18887941 0.77 PLA2G2A (0.61) PLA2G2AKMT2AMEN1LCKFYN
SCHEMBL5583897 0.76 CA12 (0.48) TP53TSHRALDH1A1L3MBTL1PABPC1
SCHEMBL11505191 0.75 ALDH1A1 (0.60) KMT2AMEN1TSHRPLA2G4BALDH1A1
SCHEMBL3077835 0.75 PLA2G2A (0.80) PLA2G2AKMT2ATP53TSHRPLA2G4B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0666837-B1 DEPOLYMERIZATION OF SUBSTANTIALLY AMORPHOUS POLYESTERS EASTMAN CHEM CO (US) 1997-01-02 EP disclosed
EP-0666837-A1 DEPOLYMERIZATION OF SUBSTANTIALLY AMORPHOUS POLYESTERS. EASTMAN CHEM CO (US) 1995-08-16 EP disclosed
EP-0505473-B1 ESTER HYDROLYSIS AND DEPOLYMERIZATION OF POLYESTER AND POLYCARBONATE POLYMERS EASTMAN KODAK CO (US) 1994-07-20 EP disclosed
US-5328982-A Forming glycols and diacids by contacting with methanol or glycol, aprotic acid and alkoxide or hydroxide EASTMAN CHEMICAL COMPANY (US) 1994-07-12 US disclosed
WO-1994010121-A1 DEPOLYMERIZATION OF SUBSTANTIALLY AMORPHOUS POLYESTERS EASTMAN CHEMICAL COMPANY (US) 1994-05-11 WO disclosed
EP-0505473-A1 ESTER HYDROLYSIS AND DEPOLYMERIZATION OF POLYESTER AND POLYCARBONATE POLYMERS. EASTMAN KODAK CO (US) 1992-09-30 EP disclosed
US-5045122-A Alcohol or glycol, aprotic solvent, alkoxide or hydroxide EASTMAN KODAK COMPANY (US) 1991-09-03 US disclosed
WO-1991009004-A1 ESTER HYDROLYSIS AND DEPOLYMERIZATION OF POLYESTER AND POLYCARBONATE POLYMERS EASTMAN KODAK COMPANY (US) 1991-06-27 WO disclosed