SCHEMBL16593265

SCHEMBL16593265

CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+]

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

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 15)

geneUniProtsupporting neighboursconfidence
▸ PPARG known ✓ P37231 1/20 1.00
▸ MEN1 O00255 1/20 1.00
▸ USP2 O75604 1/20 1.00
▸ POLB P06746 1/20 1.00
▸ BLM P54132 1/20 1.00
▸ KMT2A Q03164 1/20 1.00
▸ RXFP1 Q9HBX9 1/20 1.00
▸ NCOR2 Q9Y618 1/20 1.00
▸ CHRM1 P11229 1/20 0.54
▸ AVPR2 P30518 3/20 0.49
▸ SLC6A4 P31645 9/20 0.49
▸ SLC6A2 P23975 5/20 0.49
▸ SLC6A3 Q01959 5/20 0.49
▸ APLNR P35414 2/20 0.48
▸ FPR2 P25090 1/20 0.44

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
SCHEMBL29355331 1.00 MEN1 (1.00) MEN1USP2POLBPPARGBLM
Water SCHEMBL7715721 0.99 MEN1 (0.98) MEN1USP2POLBPPARGBLM
SCHEMBL29352150 0.93 MEN1 (0.87) MEN1USP2POLBPPARGBLM
SCHEMBL31011004 0.93 MEN1 (0.87) MEN1USP2POLBPPARGBLM
SCHEMBL838400 0.93 MEN1 (0.87) MEN1USP2POLBPPARGBLM
SCHEMBL31011003 0.93 MEN1 (0.87) MEN1USP2POLBPPARGBLM
SCHEMBL29356182 0.93 MEN1 (0.87) MEN1USP2POLBPPARGBLM
SCHEMBL18483 0.93 MEN1 (0.87) MEN1USP2POLBPPARGBLM
SCHEMBL27449932 0.91 MEN1 (0.83) MEN1USP2POLBPPARGBLM
SCHEMBL19962197 0.90 MEN1 (0.82) MEN1USP2POLBPPARGBLM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2947117-B1 Analytical binder for mineral wool products ROCKWOOL INT (DK) 2018-07-11 — — EP disclosed
US-9766213-B2 Innovation to assay mixing BIO-RAD LABORATORIES, INC. (US) 2017-09-19 — — US disclosed
WO-2015177163-A1 ANALYTICAL BINDER FOR MINERAL WOOL PRODUCTS ROCKWOOL INTERNATIONAL A/S (DK) 2015-11-26 — — WO disclosed
EP-2947117-A1 Analytical binder for mineral wool products Rockwool International A/S (DK) 2015-11-25 — — EP disclosed
US-20150090343-A1 INNOVATION TO ASSAY MIXING BIO-RAD LABORATORIES, INC. 2015-04-02 — — US disclosed
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