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Sugi Predict / Compounds / SCHEMBL121756

SCHEMBL121756

SCHEMBL121756

O=S(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.[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 10)

geneUniProtsupporting neighboursconfidence
▸ ADORA1 known ✓ P30542 8/20 1.00
▸ ADORA3 known ✓ P0DMS8 8/20 0.78
▸ ADORA2A known ✓ P29274 5/20 0.78
▸ ADORA2B known ✓ P29275 3/20 0.75
▸ MEN1 O00255 1/20 0.72
▸ CYP1A2 P05177 1/20 0.72
▸ MAPK1 P28482 1/20 0.72
▸ KMT2A Q03164 1/20 0.72
▸ NT5E P21589 3/20 0.71
▸ RXFP1 Q9HBX9 1/20 0.71

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
SCHEMBL121757 1.00 ADORA1 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL3716748 0.93 ADORA1 (0.87) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL3716756 0.92 ADORA1 (0.86) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL14686249 0.92 ADORA1 (0.86) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL3716753 0.92 ADORA1 (0.86) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL5354686 0.87 ADORA3 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL5354685 0.87 ADORA3 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL120046 0.87 ADORA1 (1.00) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL18293262 0.86 ADORA3 (0.78) ADORA1ADORA3ADORA2AADORA2BMEN1
SCHEMBL120047 0.86 ADORA1 (0.87) ADORA1ADORA3ADORA2AADORA2BMEN1

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8440639-B2 Combination compositions for reducing intraocular pressure INOTEK PHARMACEUTICALS CORPORATION (US) 2013-05-14 — — US claimed
EP-2424546-A1 METHOD OF REDUCING INTRAOCULAR PRESSURE IN HUMANS Inotek Pharmaceuticals Corporation (US) 2012-03-07 — — EP claimed
US-20110251151-A1 COMBINATION COMPOSITIONS FOR REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-10-13 — — US claimed
US-20110245193-A1 COMBINATION COMPOSITIONS FOR REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-10-06 — — US claimed
WO-2011116292-A1 COMBINATION COMPOSITIONS OF ADENOSINE A1 AGONISTS AND NON-SELECTIVE BETA-ADRENERGIC RECEPTOR BLOCKERS FOR REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-09-22 — — WO claimed
WO-2011116290-A1 COMBINATION COMPOSITIONS OF ADENOSINE A1 AGONISTS AND CARBONIC ANHYDRASE INHIBITORS FOR REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-09-22 — — WO claimed
US-20110172177-A1 COMBINATION, KIT AND METHOD OF REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-07-14 — — US claimed
WO-2011085361-A1 COMBINATION, KIT AND METHOD OF REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-07-14 — — WO claimed
US-20110123622-A1 OPHTHALMIC FORMULATION AND METHOD OF MANUFACTURE THEREOF INOTEK PHARMACEUTICALS CORPORATION (US) 2011-05-26 — — US claimed
WO-2011053569-A1 OPHTHALMIC FORMULATION AND METHOD OF MANUFACTURE THEREOF INOTEK PHARMACEUTICALS CORPORATION (US) 2011-05-05 — — WO claimed
US-20100279970-A1 METHOD OF REDUCING INTRAOCULAR PRESSURE IN HUMANS INOTEK PHARMACEUTICALS CORPORATION (US) 2010-11-04 — — US claimed
US-20160158267-A1 METHODS OF PREVENTING, REDUCING OR TREATING MACULAR DEGENERATION INOTEK PHARMACEUTICALS CORPORATION 2016-06-09 — — US disclosed
EP-2424546-B1 METHOD OF REDUCING INTRAOCULAR PRESSURE IN HUMANS INOTEK PHARMACEUTICALS CORP (US) 2015-10-28 — — EP disclosed
US-20140275128-A1 METHOD OF PROVIDING OCULAR NEUROPROTECTION INOTEK PHARMACEUTICALS CORPORATION (US) 2014-09-18 — — US disclosed
US-20130217643-A1 METHOD OF REDUCING INTRAOCULAR PRESSURE IN HUMANS INOTEK PHARMACEUTICALS CORPORATION (US) 2013-08-22 — — US disclosed
US-20110172177-A1 COMBINATION, KIT AND METHOD OF REDUCING INTRAOCULAR PRESSURE INOTEK PHARMACEUTICALS CORPORATION (US) 2011-07-14 — — US disclosed
US-20110123622-A1 OPHTHALMIC FORMULATION AND METHOD OF MANUFACTURE THEREOF INOTEK PHARMACEUTICALS CORPORATION (US) 2011-05-26 — — US disclosed
WO-2011053569-A1 OPHTHALMIC FORMULATION AND METHOD OF MANUFACTURE THEREOF INOTEK PHARMACEUTICALS CORPORATION (US) 2011-05-05 — — WO disclosed
WO-2010127210-A1 METHOD OF REDUCING INTRAOCULAR PRESSURE IN HUMANS INOTEK PHARMACEUTICALS CORPORATION (US) 2010-11-04 — — WO disclosed
US-20100279970-A1 METHOD OF REDUCING INTRAOCULAR PRESSURE IN HUMANS INOTEK PHARMACEUTICALS CORPORATION (US) 2010-11-04 — — 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 (8 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-20110172177-A1 COMBINATION, KIT AND METHOD OF REDUCING INTRAOCULAR PRESSURE PTGIR, ADORA1, PDE3A ADORA1 2/4885ADORA3 7/4885ADORA2A 4/4885
US-20110123622-A1 OPHTHALMIC FORMULATION AND METHOD OF MANUFACTURE THEREOF ADRA1A, ADRA1B, ADRA1D ADORA1 6/4885ADORA3 20/4885ADORA2A 8/4885
US-20100279970-A1 METHOD OF REDUCING INTRAOCULAR PRESSURE IN HUMANS PDE6G, NDUFB7, PDE3A ADORA1 1957/4885ADORA3 3673/4885ADORA2A 2480/4885
US-20160158267-A1 METHODS OF PREVENTING, REDUCING OR TREATING MACULAR DEGENERATION ADORA2A, ADORA1, PDE6C ADORA1 2/4885ADORA3 4/4885ADORA2A 1/4885
US-20110251151-A1 COMBINATION COMPOSITIONS FOR REDUCING INTRAOCULAR PRESSURE ADORA1, ADRA1A, ADRB1 ADORA1 1/4885ADORA3 10/4885ADORA2A 5/4885
US-20140275128-A1 METHOD OF PROVIDING OCULAR NEUROPROTECTION ALDH1A2, GAP43, ALDH1A3 ADORA1 101/4885ADORA3 226/4885ADORA2A 24/4885
US-20110245193-A1 COMBINATION COMPOSITIONS FOR REDUCING INTRAOCULAR PRESSURE ADORA1, ADORA2A, ADORA3 ADORA1 1/4885ADORA3 3/4885ADORA2A 2/4885
US-20130217643-A1 METHOD OF REDUCING INTRAOCULAR PRESSURE IN HUMANS PDE6G, NDUFB7, PDE3A ADORA1 1957/4885ADORA3 3673/4885ADORA2A 2480/4885

“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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