SCHEMBL538260

SCHEMBL538260

CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)([O-])[O-])c(O)c(C(C)(C)C)c1.[Na+].[Na+]

nearest known ligand 0.44

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
HMGCR known ✓ P04035 4/20 0.36
ALOX5 known ✓ P09917 1/20 0.32
PTGS2 known ✓ P35354 1/20 0.32
HSPA5 P11021 2/20 0.44
CYP2C19 P33261 4/20 0.43
CYP2C9 P11712 3/20 0.43
HIF1A Q16665 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
CYP2D6 P10635 1/20 0.40
HSD17B10 Q99714 1/20 0.40
GAA P10253 2/20 0.38
HTT P42858 2/20 0.38
ALDH1A1 P00352 1/20 0.38
XBP1 P17861 1/20 0.38
MAPK1 P28482 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
NR5A2 O00482 1/20 0.37
NR5A1 Q13285 1/20 0.37
NR1I2 O75469 1/20 0.36
CYP1A2 P05177 1/20 0.34

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
SCHEMBL29387295 1.00 HSPA5 (0.44) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2
SCHEMBL538477 0.99 HSPA5 (0.43) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2
SCHEMBL30175559 0.99 HSPA5 (0.43) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2
Lithium Ion SCHEMBL30175563 0.99 HSPA5 (0.43) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2
SCHEMBL29407271 0.99 HSPA5 (0.43) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2
SCHEMBL1892344 0.92 HMGCR (0.31) HSPA5CYP2C19NR5A2NR5A1HMGCR
SCHEMBL30397209 0.90 HSPA5 (0.42) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2
SCHEMBL537655 0.88 HSPA5 (0.45) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2
Phosphoric Acid SCHEMBL30397166 0.87 HSPA5 (0.53) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2
Phosphoric Acid SCHEMBL537669 0.87 HSPA5 (0.53) HSPA5CYP2C19CYP2C9HIF1ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9309408-B2 Additive concentrate and use thereof HOLLAND COLOURS N.V. (NL) 2016-04-12 US claimed
US-20140353550-A1 ADDITIVE CONCENTRATE AND USE THEREOF HOLLAND COLOURS N.V. (NL) 2014-12-04 US claimed
EP-2559726-B1 Additive concentrate and use thereof HOLLAND COLOURS NV (NL) 2014-02-19 EP claimed
WO-2013025098-A1 ADDITIVE CONCENTRATE AND USE THEREOF HOLLAND COLOURS N.V. (NL) 2013-02-21 WO claimed
EP-2559726-A1 Additive concentrate and use thereof Holland Colours N. V. (NL) 2013-02-20 EP claimed
EP-1694368-B1 TERMINAL STERILIZATION OF PREFILLED CONTAINERS BECTON DICKINSON CO (US) 2012-02-08 EP claimed
EP-2305317-A1 Terminal sterilization of prefilled containers Becton Dickinson and Company (US) 2011-04-06 EP claimed
US-20090012466-A1 Terminal Sterilization of Prefilled Containers BECTON, DICKINSON AND COMPANY (US) 2009-01-08 US claimed
EP-1694368-A4 TERMINAL STERILIZATION OF PREFILLED CONTAINERS BECTON DICKINSON CO (US) 2007-11-07 EP claimed
EP-1694368-A2 TERMINAL STERILIZATION OF PREFILLED CONTAINERS Becton, Dickinson and Company (US) 2006-08-30 EP claimed
WO-2005058377-A2 TERMINAL STERILIZATION OF PREFILLED CONTAINERS BECTON, DICKINSON AND COMPANY (US) 2005-06-30 WO claimed
US-20050129569-A1 Terminal sterilization of prefilled containers BECTON, DICKINSON AND COMPANY 2005-06-16 US claimed
US-10577725-B2 Fiber and fiber structure TEIJIN LIMITED (JP) 2020-03-03 US disclosed
US-9309408-B2 Additive concentrate and use thereof HOLLAND COLOURS N.V. (NL) 2016-04-12 US disclosed
US-9085689-B2 Polylactic acid stereocomplex resin composition having improved crystallization rate and method for molding the same LOTTE CHEMICAL CORPORATION (KR) 2015-07-21 US disclosed
EP-2479320-B1 FIBER AND FIBER STRUCTURE TEIJIN LTD (JP) 2015-02-25 EP disclosed
EP-2223622-A1 BUTTON MADE FROM BIOMASS RAW MATERIAL AND METHOD FOR PRODUCING THE SAME Teijin Limited (JP) 2010-09-01 EP disclosed
US-20100099808-A1 ENVIRONMENTALLY FRIENDLY MATERIAL USED FOR MAKING PENS BEIFA GROUP CO., LTD. (CN) 2010-04-22 US disclosed
US-20100004362-A1 POLYLACTIC ACID FIBER AND MANUFACTURING METHOD THEREOF( as amended TEIJIN LIMITED (JP) 2010-01-07 US disclosed
EP-2060665-A1 POLYLACTIC ACID FIBER AND METHOD FOR PRODUCING THE SAME TEIJIN LIMITED (JP) 2009-05-20 EP disclosed