SCHEMBL8959115

SCHEMBL8959115

CCCCC(CC)COC(=O)Oc1ccc(S(=O)(=O)[O-])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
▸ CA2 known ✓ P00918 2/20 0.52
▸ ALDH1A1 P00352 5/20 0.52
▸ CYP3A4 P08684 3/20 0.52
▸ TSHR P16473 3/20 0.47
▸ MAPK1 P28482 3/20 0.47
▸ PRSS1 P07477 1/20 0.47
▸ PRSS2 P07478 1/20 0.47
▸ PRSS3 P35030 1/20 0.47
▸ TDP1 Q9NUW8 2/20 0.46
▸ LMNA P02545 3/20 0.45
▸ ATM Q13315 1/20 0.45
▸ HSD17B10 Q99714 1/20 0.44
▸ RECQL P46063 1/20 0.44
▸ NR1I2 O75469 1/20 0.43
▸ MMP9 P14780 3/20 0.39
▸ MMP13 P45452 2/20 0.39
▸ MMP2 P08253 4/20 0.38
▸ MMP14 P50281 2/20 0.38
▸ MMP1 P03956 2/20 0.37
▸ MMP3 P08254 2/20 0.37

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
SCHEMBL9351930 0.89 ALDH1A1 (0.50) ALDH1A1CYP3A4CA2TSHRMAPK1
SCHEMBL8959110 0.88 ALDH1A1 (0.49) ALDH1A1CYP3A4CA2TSHRMAPK1
SCHEMBL8614257 0.85 ALDH1A1 (0.46) ALDH1A1CYP3A4CA2TSHRMAPK1
SCHEMBL11177661 0.82 ALDH1A1 (0.63) ALDH1A1CYP3A4CA2TSHRMAPK1
SCHEMBL8958823 0.82 MMP2 (0.50) CYP3A4CA2TSHRMAPK1TDP1
SCHEMBL11170916 0.81 ALDH1A1 (0.52) ALDH1A1CYP3A4CA2TSHRMAPK1
SCHEMBL28023159 0.81 ALDH1A1 (0.62) ALDH1A1CYP3A4CA2TSHRMAPK1
SCHEMBL10508838 0.80 GAA (0.55) ALDH1A1CYP3A4CA2MAPK1ATM
SCHEMBL10961144 0.79 THRB (0.52) ALDH1A1CYP3A4CA2TSHRMAPK1
SCHEMBL8958941 0.78 MMP2 (0.47) ALDH1A1CYP3A4TSHRMAPK1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2931865-B1 DETERGENT COMPOSITION UNILEVER NV (NL) 2016-08-24 — — EP claimed
EP-2931865-A1 DETERGENT COMPOSITION Unilever N.V. (NL) 2015-10-21 — — EP claimed
WO-2014090568-A1 DETERGENT COMPOSITION UNILEVER N.V. (NL) 2014-06-19 — — WO claimed
EP-2931865-B1 DETERGENT COMPOSITION UNILEVER NV (NL) 2016-08-24 — — EP disclosed
EP-2931865-A1 DETERGENT COMPOSITION Unilever N.V. (NL) 2015-10-21 — — EP disclosed
CN-104822816-A Detergent composition UNILEVER NV 2015-08-05 — — CN disclosed
WO-2014090568-A1 DETERGENT COMPOSITION UNILEVER N.V. (NL) 2014-06-19 — — WO disclosed
EP-0202698-B2 P-sulphophenyl alkyl carbonates and their use as bleaching activators AKZO NOBEL NV (NL) 1996-01-24 — — EP disclosed
US-5043089-A Bleach activators AKZO N.V. (NL) 1991-08-27 — — US disclosed
EP-0202698-B1 P-SULPHOPHENYL ALKYL CARBONATES AND THEIR USE AS BLEACHING ACTIVATORS Akzo Nobel N.V. (NL) 1989-10-25 — — EP disclosed
EP-0202698-A1 P-sulphophenyl alkyl carbonates and their use as bleaching activators Akzo Nobel N.V. (NL) 1986-11-26 — — EP disclosed
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