SCHEMBL2005169

SCHEMBL2005169

C[C@@H]1C[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)C1.[Na+]

nearest known ligand 0.63

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 2)

geneUniProtsupporting neighboursconfidence
▸ SELE P16581 17/20 0.63
▸ SELP P16109 4/20 0.45

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
SCHEMBL12309895 0.85 SELE (0.71) SELESELP
SCHEMBL11962141 0.82 SELE (0.67) SELESELP
SCHEMBL11962143 0.81 SELE (0.66) SELESELP
SCHEMBL9613583 0.81 SELE (0.68) SELESELP
SCHEMBL12257335 0.81 SELE (0.65) SELESELP
SCHEMBL11982128 0.79 SELE (0.54) SELESELP
SCHEMBL11981978 0.79 SELE (0.52) SELESELP
SCHEMBL8515431 0.78 SELE (0.62) SELESELP
SCHEMBL14823289 0.78 SELE (0.65) SELESELP
SCHEMBL11982132 0.77 SELE (0.70) SELESELP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120202762-A1 METHODS OF USE OF GLYCOMIMETICS WITH REPLACEMENTS FOR HEXOSES AND N-ACETYL HEXOSAMINES GLYCOMIMETICS, INC. (US) 2012-08-09 — — US disclosed
US-20110257380-A1 GLYCOMIMETIC REPLACEMENTS FOR HEXOSES AND N-ACETYL HEXOSAMINES GLYCOMIMETICS, INC. (US) 2011-10-20 — — US disclosed
US-7964569-B2 Oligosaccharide mimetics such as {(1R,2R,3S)-2-[(6-Deoxy- alpha -L-Galactopyranosyl)Oxy]-3-Ethyl-Cyclohex-1-yl}2-O-Benzoyl-3-O-[(1S)-1-Carboxy-2-Cyclohexyl-Ethyl]- beta -D-Galactopyranoside GLYCOMIMETICS, INC. (US) 2011-06-21 — — US disclosed
US-20080161546-A1 Glycomimetic replacements for hexoses and N-acetyl hexosamines GLYCOMIMETICS, INC. (US) 2008-07-03 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120202762-A1 METHODS OF USE OF GLYCOMIMETICS WITH REPLACEMENTS FOR HEXOSES AND N-ACETYL HEXOSAMINES FUT6, ENGASE, FUT5 SELE 158/4885SELP 260/4885
US-20080161546-A1 Glycomimetic replacements for hexoses and N-acetyl hexosamines FUT6, B3GNT2, FUT5 SELE 622/4885SELP 860/4885
US-20110257380-A1 GLYCOMIMETIC REPLACEMENTS FOR HEXOSES AND N-ACETYL HEXOSAMINES FUT6, B3GNT2, FUT5 SELE 622/4885SELP 860/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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