SCHEMBL29438482

SCHEMBL29438482

Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1[N+](=O)[O-].[Na+].[Na+].[Na+]

nearest known ligand 0.74

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
P2RY11 Q96G91 8/20 0.74
KMT2A Q03164 4/20 0.66
LMNA P02545 3/20 0.66
POLB P06746 3/20 0.66
MAPT P10636 3/20 0.66
PKM P14618 3/20 0.66
TSHR P16473 3/20 0.66
NFKB1 P19838 3/20 0.66
APEX1 P27695 3/20 0.66
RECQL P46063 3/20 0.66
BLM P54132 3/20 0.66
HSD17B10 Q99714 3/20 0.66
TDP1 Q9NUW8 3/20 0.66
SIRT2 Q8IXJ6 3/20 0.66
SIRT1 Q96EB6 3/20 0.66
STAT1 P42224 2/20 0.66
STAT5A P42229 2/20 0.66
STAT5B P51692 2/20 0.66
MEN1 O00255 2/20 0.66
SMN1; SMN2 Q16637 2/20 0.66

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
SCHEMBL11407249 1.00 P2RY11 (0.74) P2RY11KMT2ALMNAPOLBMAPT
SCHEMBL29438489 0.85 P2RY11 (0.75) P2RY11KMT2ALMNAPOLBMAPT
SCHEMBL3300801 0.85 MEN1 (0.64) P2RY11KMT2ALMNAPOLBMAPT
SCHEMBL11406414 0.85 P2RY11 (0.78) P2RY11KMT2ALMNAPOLBMAPT
SCHEMBL26983156 0.84 MEN1 (0.62) P2RY11KMT2ALMNAPOLBMAPT
SCHEMBL11465116 0.83 MEN1 (0.68) P2RY11KMT2ALMNAPOLBMAPT
SCHEMBL11422058 0.83 CCR2 (0.54) P2RY11KMT2ALMNAPOLBMAPT
SCHEMBL5501849 0.80 P2RY11 (0.79) P2RY11KMT2ALMNAPOLBMAPT
Suramin SCHEMBL414636 0.79 RECQL (1.00) P2RY11KMT2ALMNAPOLBMAPT
SCHEMBL20514943 0.79 HPSE (0.60) KMT2ALMNAPOLBMAPTSIRT2

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
EP-4188356-A1 METHODS OF MANUFACTURE OF SURAMIN Perfect Daylight Limited (MC) 2023-06-07 EP disclosed
WO-2022026627-A1 METHODS OF MANUFACTURE OF SURAMIN PERFECT DAYLIGHT LIMITED (US) 2022-02-03 WO disclosed