SCHEMBL28434382

SCHEMBL28434382

O=S(=O)([O-])c1ccccc1CCc1ccc(-c2ccc(CCc3ccccc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]

nearest known ligand 0.42

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
▸ CA1 known ✓ P00915 2/20 0.38
▸ CA2 known ✓ P00918 2/20 0.38
▸ CA12 known ✓ O43570 1/20 0.38
▸ P2RY4 known ✓ P51582 1/20 0.36
▸ MMP12 P39900 5/20 0.40
▸ MMP13 P45452 5/20 0.40
▸ MMP1 P03956 3/20 0.40
▸ MMP2 P08253 3/20 0.40
▸ MMP3 P08254 3/20 0.40
▸ MMP9 P14780 3/20 0.40
▸ MMP14 P50281 3/20 0.40
▸ MMP8 P22894 3/20 0.40
▸ MMP16 P51512 2/20 0.40
▸ FDFT1 P37268 3/20 0.39
▸ RAD51 Q06609 1/20 0.38
▸ CA9 Q16790 2/20 0.38
▸ CA14 Q9ULX7 1/20 0.38
▸ HTR2A P28223 1/20 0.37
▸ HTR2C P28335 1/20 0.37
▸ FFAR1 O14842 1/20 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
SCHEMBL29512262 0.79 MMP12 (0.45) MMP12MMP13MMP1MMP2MMP3
SCHEMBL29538686 0.77 RAD51 (0.38) MMP12MMP13MMP1MMP2MMP3
SCHEMBL10865908 0.77 RAD51 (0.40) MMP12MMP13MMP1MMP2MMP3
SCHEMBL39171 0.77 TAAR1 (0.45) RAD51CA1CA2CA9CA12
SCHEMBL5267610 0.77 P2RY4 (0.39) RAD51CA2CA9CA12P2RY4
SCHEMBL28530830 0.75 MMP2 (0.40) MMP12MMP13MMP1MMP2MMP3
SCHEMBL29409221 0.74 LIPG (0.43) RAD51CA2CA9CA12P2RY4
SCHEMBL2138603 0.74 LIPG (0.43) RAD51CA2CA9CA12P2RY4
SCHEMBL1058401 0.74 CTSB (0.50) CA2CA9CA12P2RY4
Potassium Ion SCHEMBL23749118 0.73 CTSB (0.39) RAD51CA2CA9CA12P2RY4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111511887-A Integrated laundry detergent article 宝洁公司 2020-08-07 — — CN claimed
CN-111511887-A Integrated laundry detergent article 宝洁公司 2020-08-07 — — CN disclosed
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