SCHEMBL9751108

SCHEMBL9751108

O=C([O-])Cc1ccc(C2CCCCC2)cc1.[Na+]

nearest known ligand 0.52

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
RORC P51449 1/20 0.52
HAO1 Q9UJM8 1/20 0.51
HTR2C P28335 1/20 0.47
HTR2B P41595 1/20 0.47
HDAC8 Q9BY41 2/20 0.46
HDAC6 Q9UBN7 2/20 0.46
HDAC1 Q13547 1/20 0.46
LMNA P02545 2/20 0.45
SMN1; SMN2 Q16637 2/20 0.45
ALDH1A1 P00352 1/20 0.45
MAPT P10636 1/20 0.45
NAAA Q02083 2/20 0.44
ASAH1 Q13510 1/20 0.44
HRH3 Q9Y5N1 1/20 0.43
BCL2L1 Q07817 1/20 0.43
MCL1 Q07820 1/20 0.43
HTT P42858 2/20 0.42
KDM4E B2RXH2 1/20 0.42
GLA P06280 1/20 0.42
KMT2A Q03164 1/20 0.42

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
SCHEMBL11674678 0.84 HAO1 (0.53) RORCHAO1HTR2CHTR2BHDAC8
SCHEMBL2649112 0.84 HAO1 (0.53) RORCHAO1HTR2CHTR2BHDAC8
SCHEMBL7941807 0.82 CA2 (0.50) RORCHAO1HTR2CHTR2BHDAC8
SCHEMBL3289619 0.79 HTT (0.55) RORCHAO1HTR2CHTR2BLMNA
SCHEMBL1089454 0.78 HAO1 (0.51) RORCHAO1HTR2CHTR2BHDAC8
SCHEMBL11674790 0.78 RORC (0.52) RORCHAO1HTR2CHTR2BHDAC8
SCHEMBL1088973 0.78 HAO1 (0.51) RORCHAO1HTR2CHTR2BHDAC8
SCHEMBL11564250 0.78 RORC (0.52) RORCHAO1HTR2CHTR2BHDAC8
SCHEMBL26089356 0.78 CA2 (0.50) RORCHAO1HDAC8HDAC6HDAC1
SCHEMBL11705183 0.77 HAO1 (0.57) RORCHAO1HDAC8HDAC6HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0340289-A4 LIQUID IBUPROFEN COMPOSITIONS AND METHODS OF MAKING THEM 1991-03-13 EP disclosed
EP-0340289-A1 LIQUID IBUPROFEN COMPOSITIONS AND METHODS OF MAKING THEM ORATECH PHARMACEUTICAL DEVELOPMENT CORPORATION (US) 1989-11-08 EP disclosed
US-4861797-A Liquid ibuprofen compositions and methods of making them ORATECH PHARMACEUTICAL DEVELOPMENT CORPORATION (US) 1989-08-29 US disclosed
WO-1989003210-A1 LIQUID IBUPROFEN COMPOSITIONS AND METHODS OF MAKING THEM ORATECH PHARMACEUTICAL DEVELOPMENT CORPORATION (US) 1989-04-20 WO disclosed