SCHEMBL2111817

SCHEMBL2111817

Nc1ccc(C=O)c(S(=O)(=O)[O-])c1.[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
P2RY12 known ✓ Q9H244 1/20 0.39
CA1 known ✓ P00915 2/20 0.33
CA2 known ✓ P00918 2/20 0.33
CA4 known ✓ P22748 2/20 0.33
CA12 known ✓ O43570 1/20 0.33
RAD51 Q06609 8/20 0.44
CYP3A4 P08684 3/20 0.41
USP2 O75604 3/20 0.41
TDP1 Q9NUW8 3/20 0.41
KDM4E B2RXH2 2/20 0.41
ALDH1A1 P00352 2/20 0.41
LTA P01374 2/20 0.41
MAPT P10636 2/20 0.41
HPGD P15428 2/20 0.41
P2RX3 P56373 2/20 0.41
HSD17B10 Q99714 2/20 0.41
PLCG1 P19174 1/20 0.36
APEX1 P27695 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
TSHR P16473 2/20 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
SCHEMBL29692691 0.87 RAD51 (0.58) RAD51CYP3A4USP2TDP1KDM4E
SCHEMBL6397268 0.87 RAD51 (0.58) RAD51CYP3A4USP2TDP1KDM4E
SCHEMBL31389378 0.87 RAD51 (0.58) RAD51CYP3A4USP2TDP1KDM4E
SCHEMBL602304 0.87 RAD51 (0.58) RAD51CYP3A4USP2TDP1KDM4E
Lithium Ion SCHEMBL8492595 0.83 RAD51 (0.58) RAD51CYP3A4USP2TDP1KDM4E
SCHEMBL29425559 0.81 RAD51 (0.46) RAD51CYP3A4USP2TDP1KDM4E
SCHEMBL2996003 0.81 RAD51 (0.46) RAD51CYP3A4USP2TDP1KDM4E
SCHEMBL5858436 0.80 RAD51 (0.50) RAD51CYP3A4USP2TDP1KDM4E
SCHEMBL5754531 0.80 RAD51 (0.50) RAD51CYP3A4USP2TDP1KDM4E
SCHEMBL10881055 0.79 RAPGEF4 (0.49) CYP3A4TDP1KDM4EALDH1A1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2091322-B1 CLUMP RECOGNITION ANIMAL LITTER CHURCH & DWIGHT CO INC (US) 2019-08-14 EP disclosed
US-8156896-B2 Clump recognition animal litter CHURCH & DWIGHT CO., INC. (US) 2012-04-17 US disclosed
US-20090255478-A1 CLUMP RECOGNITION ANIMAL LITTER CHURCH & DWIGHT CO., INC. 2009-10-15 US disclosed
EP-2091322-A2 CLUMP RECOGNITION ANIMAL LITTER Church & Dwight Co., Inc. (US) 2009-08-26 EP disclosed
WO-2008064201-A2 CLUMP RECOGNITION ANIMAL LITTER CHURCH & DWIGHT CO., INC. (US) 2008-05-29 WO disclosed
US-7306632-B2 Leave-in color conditioner HAIRMARKER LLC (US) 2007-12-11 US disclosed
US-20050198746-A1 Leave-in color conditioner HAIRMARKER LLC 2005-09-15 US disclosed