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)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 known ✓ | P00915 | 2/20 | 0.36 |
| ▸ | CA12 known ✓ | O43570 | 1/20 | 0.36 |
| ▸ | CA2 known ✓ | P00918 | 1/20 | 0.36 |
| ▸ | RECQL | P46063 | 2/20 | 0.39 |
| ▸ | HPGD | P15428 | 2/20 | 0.39 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.39 |
| ▸ | EPHX2 | P34913 | 2/20 | 0.39 |
| ▸ | GLA | P06280 | 1/20 | 0.39 |
| ▸ | TSHR | P16473 | 1/20 | 0.39 |
| ▸ | BLM | P54132 | 1/20 | 0.39 |
| ▸ | CA7 | P43166 | 1/20 | 0.36 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.36 |
| ▸ | NPC1 | O15118 | 1/20 | 0.33 |
| ▸ | S1PR2 | O95136 | 1/20 | 0.33 |
| ▸ | S1PR4 | O95977 | 1/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.33 |
| ▸ | LMNA | P02545 | 1/20 | 0.33 |
| ▸ | TP53 | P04637 | 1/20 | 0.33 |
| ▸ | POLB | P06746 | 1/20 | 0.33 |
| ▸ | MAPT | P10636 | 1/20 | 0.33 |
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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL1047151 | 0.73 | CA2 (0.37) | CA1CA12CA2CA7CA14 | |
| Pentane SCHEMBL691273 | 0.70 | TSHR (0.50) | RECQLHPGDMAPK1EPHX2GLA | |
| Hexane SCHEMBL27124389 | 0.70 | RECQL (0.56) | RECQLHPGDMAPK1EPHX2GLA | |
| SCHEMBL59925 | 0.69 | — | — | |
| Heptane SCHEMBL25268199 | 0.68 | RECQL (0.61) | RECQLHPGDMAPK1EPHX2GLA | |
| Dodecane SCHEMBL5903124 | 0.68 | RECQL (0.61) | RECQLHPGDMAPK1EPHX2GLA | |
| Octane SCHEMBL7174098 | 0.68 | RECQL (0.61) | RECQLHPGDMAPK1EPHX2GLA | |
| Tetradecane SCHEMBL2679723 | 0.68 | RECQL (0.61) | RECQLHPGDMAPK1EPHX2GLA | |
| Tetradecane SCHEMBL3394343 | 0.68 | RECQL (0.61) | RECQLHPGDMAPK1EPHX2GLA | |
| Pentadecane SCHEMBL13370387 | 0.68 | RECQL (0.61) | RECQLHPGDMAPK1EPHX2GLA |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2752677-B1 | Sample tube for NMR measurements | SHISEIDO CO LTD (JP) | 2015-07-22 | — | — | EP | claimed |
| US-9335388-B2 | Reference material for NMR, sample tube for NMR, capillary for NMR, and method for measuring NMR for a sample | SHISEIDO COMPANY, LTD. (JP) | 2016-05-10 | — | — | US | disclosed |
| EP-2752677-B1 | Sample tube for NMR measurements | SHISEIDO CO LTD (JP) | 2015-07-22 | — | — | EP | disclosed |
| EP-2752677-A1 | Sample tube for NMR measurements | Shiseido Company, Ltd. (JP) | 2014-07-09 | — | — | EP | disclosed |
| US-20120313644-A1 | REFERENCE MATERIAL FOR NMR, SAMPLE TUBE FOR NMR, CAPILLARY FOR NMR, AND METHOD FOR MEASURING NMR FOR A SAMPLE | SHISEIDO COMPANY, LTD. (JP) | 2012-12-13 | — | — | US | disclosed |
| EP-2523010-A1 | REFERENCE MATERIAL FOR NMR, SAMPLE TUBE FOR NMR, CAPILLARY FOR NMR, AND METHOD FOR DETERMINING NMR SPECTRUM OF SAMPLE | Shiseido Company, Ltd. (JP) | 2012-11-14 | — | — | EP | disclosed |