SCHEMBL2880348

SCHEMBL2880348

O=S(=O)([O-])Cc1ccccc1C(F)(F)F.[Na+]

nearest known ligand 0.50

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
AKR1B1 P15121 1/20 0.50
IDO1 P14902 2/20 0.47
NPSR1 Q6W5P4 1/20 0.45
ALDH1A1 P00352 4/20 0.43
KDM4E B2RXH2 3/20 0.43
TDP1 Q9NUW8 2/20 0.43
HPGD P15428 1/20 0.43
RECQL P46063 1/20 0.43
GAA P10253 2/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
AR P10275 1/20 0.42
KMT2A Q03164 3/20 0.41
POLQ O75417 1/20 0.41
ATM Q13315 1/20 0.40
SLC6A2 P23975 1/20 0.40
SLC6A4 P31645 1/20 0.40
SLC6A3 Q01959 1/20 0.40

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
SCHEMBL271558 0.82 P2RX7 (0.43) SLC6A2SLC6A4
SCHEMBL3517919 0.81 IDO1 (0.52) AKR1B1IDO1NPSR1ALDH1A1KDM4E
SCHEMBL514295 0.81 NPSR1 (0.53) AKR1B1IDO1NPSR1ALDH1A1KDM4E
SCHEMBL271947 0.81 PTPN1 (0.38) AKR1B1NPSR1ALDH1A1KDM4ETDP1
SCHEMBL514294 0.81 AKR1B1 (0.50) AKR1B1IDO1NPSR1ALDH1A1KDM4E
SCHEMBL270629 0.81 AKR1B1 (0.50) AKR1B1IDO1NPSR1ALDH1A1KDM4E
SCHEMBL31405344 0.81 IDO1 (0.52) AKR1B1IDO1NPSR1ALDH1A1KDM4E
SCHEMBL31405393 0.81 AKR1B1 (0.50) AKR1B1IDO1NPSR1ALDH1A1KDM4E
SCHEMBL2879992 0.81 AKR1B1 (0.50) AKR1B1IDO1NPSR1ALDH1A1KDM4E
SCHEMBL2880346 0.79 AKR1B1 (0.49) AKR1B1IDO1NPSR1ALDH1A1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8283373-B2 Inhibitors of cytosolic phospholipase A2 PFIZER INC. (US) 2012-10-09 US disclosed
EP-1891006-B1 INHIBITORS OF CYTOSOLIC PHOSPHOLIPASE A2 WYETH LLC (US) 2010-11-24 EP disclosed
EP-2248801-A1 Inhibitors of cytosolic phospholipase a2 Wyeth LLC (US) 2010-11-10 EP disclosed
US-20100029645-A1 Inhibitors of Cytosolic Phospholipase A2 WYETH LLC 2010-02-04 US disclosed
US-20100022536-A1 Inhibitors of Cytosolic Phospholipase A2 NOVARTIS AG (CH) 2010-01-28 US disclosed
US-7557135-B2 Inhibitors of cytosolic phospholipase A2 WYETH (US) 2009-07-07 US disclosed
EP-1718605-B1 PROCESSES FOR THE PREPARATION OF ARYL-AND HETEROARYL-ALKYLSULFONYL HALIDES WYETH CORP (US) 2009-06-17 EP disclosed
EP-1891006-A2 INHIBITORS OF CYTOSOLIC PHOSPHOLIPASE A2 Wyeth a Corporation of the State of Delaware (US) 2008-02-27 EP disclosed
US-7321061-B2 Processes for the preparation of aryl- and heteroaryl-alkylsulfonyl halides WYETH (US) 2008-01-22 US disclosed
US-20070004719-A1 Inhibitors of cytosolic phospholipase A2 WYETH (US) 2007-01-04 US disclosed
WO-2006128142-A2 INHIBITORS OF CYTOSOLIC PHOSPHOLIPASE A2 WYETH (US) 2006-11-30 WO disclosed
EP-1718605-A1 PROCESSES FOR THE PREPARATION OF ARYL-AND HETEROARYL-ALKYLSULFONYL HALIDES Wyeth (US) 2006-11-08 EP disclosed
WO-2005082843-A1 PROCESSES FOR THE PREPARATION OF ARYL-AND HETEROARYL-ALKYLSULFONYL HALIDES WYETH (US) 2005-09-09 WO disclosed
US-20050187408-A1 Processes for the preparation of aryl-and heteroaryl-alkylsulfonyl halides WYETH (US) 2005-08-25 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100022536-A1 Inhibitors of Cytosolic Phospholipase A2 PLA2G4B, PLA2G4A, PLA2G12A AKR1B1 1698/4885IDO1 851/4885NPSR1 3332/4885
US-20050187408-A1 Processes for the preparation of aryl-and heteroaryl-alkylsulfonyl halides ARSA, AHR, STS AKR1B1 390/4885IDO1 832/4885NPSR1 113/4885
US-20100029645-A1 Inhibitors of Cytosolic Phospholipase A2 PLA2G4B, PLA2G4A, PLA2G12A AKR1B1 1698/4885IDO1 851/4885NPSR1 3332/4885
US-20070004719-A1 Inhibitors of cytosolic phospholipase A2 PLA2G4B, PLA2G4A, PLA2G12A AKR1B1 1698/4885IDO1 851/4885NPSR1 3332/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.