SCHEMBL5764375

SCHEMBL5764375

COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1OC.[Na+]

nearest known ligand 0.42

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
ATP4A known ✓ P20648 8/20 0.42
ATP4B known ✓ P51164 8/20 0.42
CYP2C9 P11712 2/20 0.42
KDM4E B2RXH2 1/20 0.42
SLC22A2 O15244 1/20 0.42
DDAH1 O94760 1/20 0.42
ALDH1A1 P00352 1/20 0.42
LMNA P02545 1/20 0.42
ABCB1 P08183 1/20 0.42
CYP3A4 P08684 1/20 0.42
MAPT P10636 1/20 0.42
HPGD P15428 1/20 0.42
ALOX15 P16050 1/20 0.42
ADRA1A P35348 1/20 0.42
FASN P49327 1/20 0.42
SLC47A2 Q86VL8 1/20 0.42
SLC47A1 Q96FL8 1/20 0.42
ABCG2 Q9UNQ0 1/20 0.42
ATP1A1 P05023 3/20 0.36
ATP1B1 P05026 3/20 0.36

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
SCHEMBL5761552 0.94 ATP4A (0.41) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL5764379 0.94 ATP4A (0.42) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL7008684 0.93 ATP4A (0.42) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL6188812 0.93 ATP4A (0.42) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL7013903 0.92 ATP4A (0.46) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL7011917 0.91 ATP4A (0.44) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL7010141 0.91 ATP4A (0.44) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL7008666 0.91 ATP4A (0.44) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL7014558 0.90 ATP4A (0.44) ATP4AATP4BCYP2C9KDM4ESLC22A2
SCHEMBL7007357 0.90 ATP4A (0.44) ATP4AATP4BCYP2C9KDM4ESLC22A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1556371-B1 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PRODRUGS OF PROTON PUMP INHIBITOR WINSTON PHARMACEUTICALS LLC (US) 2006-04-19 EP disclosed
US-20050182101-A1 Prodrugs of proton pump inhibitors GARST MICHAEL (US) 2005-08-18 US disclosed
EP-1556371-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PRODRUGS OF PROTON PUMP INHIBITOR Winston Pharmaceuticals LLC (US) 2005-07-27 EP disclosed
US-20050143423-A1 Prodrugs of proton pump inhibitors background of the invention GARST MICHAEL (US) 2005-06-30 US disclosed
US-6897227-B2 Prodrugs of proton pump inhibitors Winston Pharmaceuticals, Inc. (US) 2005-05-24 US disclosed
US-20040102484-A1 Prodrugs of proton pump inhibitors ALEVIUM PHARMACEUTICALS, INC. 2004-05-27 US disclosed
WO-2004009583-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PRODRUGS OF PROTON PUMP INHIBITOR GARST MICHAEL E (US) 2004-01-29 WO 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-20040102484-A1 Prodrugs of proton pump inhibitors ABCB11, SLC10A2, SI ATP4A 41/4885ATP4B 61/4885CYP2C9 92/4885
US-20050143423-A1 Prodrugs of proton pump inhibitors background of the invention ABCB11, SLC10A2, SI ATP4A 71/4885ATP4B 90/4885CYP2C9 49/4885
US-20050182101-A1 Prodrugs of proton pump inhibitors ABCB11, SLC10A2, SI ATP4A 38/4885ATP4B 42/4885CYP2C9 83/4885

“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.