SCHEMBL4604877

SCHEMBL4604877

COc1ccc2c(c1)ncn2[S+]([O-])Cc1ncc(C)c(OC)c1C

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KMT2A Q03164 4/20 0.45
▸ MEN1 O00255 1/20 0.45
▸ BRS3 P32247 2/20 0.44
▸ ALDH1A1 P00352 4/20 0.42
▸ WDR5 P61964 3/20 0.42
▸ SMN1; SMN2 Q16637 3/20 0.42
▸ CYP2C9 P11712 2/20 0.42
▸ HTT P42858 2/20 0.42
▸ ATP1A1 P05023 2/20 0.42
▸ ATP1B1 P05026 2/20 0.42
▸ ATP1A3 P13637 2/20 0.42
▸ ATP1B2 P14415 2/20 0.42
▸ ATP4A P20648 2/20 0.42
▸ ATP1A2 P50993 2/20 0.42
▸ ATP4B P51164 2/20 0.42
▸ ATP1B3 P54709 2/20 0.42
▸ FXYD2 P54710 2/20 0.42
▸ ATP1A4 Q13733 2/20 0.42
▸ MAPT P10636 2/20 0.42
▸ KDM4E B2RXH2 1/20 0.42

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
SCHEMBL5988718 0.85 AGXT (0.42) KMT2AMEN1BRS3ALDH1A1WDR5
SCHEMBL30065339 0.85 AGXT (0.42) KMT2AMEN1BRS3ALDH1A1WDR5
SCHEMBL29687325 0.85 HPGD (0.41) ALDH1A1HPGDHSD17B10AGXTFGFR1
SCHEMBL6456630 0.81 FGFR1 (0.41) KMT2AMEN1BRS3ALDH1A1WDR5
SCHEMBL21029237 0.78 KMT2A (0.45) KMT2AMEN1BRS3ALDH1A1WDR5
SCHEMBL2592828 0.78 KMT2A (0.45) KMT2AMEN1BRS3ALDH1A1WDR5
SCHEMBL14344286 0.78 KMT2A (0.45) KMT2AMEN1BRS3ALDH1A1WDR5
SCHEMBL3386628 0.77 KMT2A (0.44) KMT2AMEN1BRS3ALDH1A1WDR5
SCHEMBL18710710 0.77 KMT2A (0.44) KMT2AMEN1BRS3ALDH1A1WDR5
SCHEMBL3386622 0.77 KMT2A (0.44) KMT2AMEN1BRS3ALDH1A1WDR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2499125-B1 PROCESS FOR THE RESOLUTION OF OMEPRAZOLE HETERO RESEARCH FOUNDATION (IN) 2016-01-27 — — EP claimed
US-7332505-B2 Nitrosated and nitrosylated proton pump inhibitors, compositions and methods of use NITROMED, INC. (US) 2008-02-19 — — US disclosed
US-20070179150-A1 NITROSATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2007-08-02 — — US disclosed
US-7211590-B2 Nitrosated proton pump inhibitors, compositions and methods of use NITROMED, INC. (US) 2007-05-01 — — US disclosed
EP-1534278-A4 NITROSATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2006-09-06 — — EP disclosed
EP-1534278-A2 NITROSATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2005-06-01 — — EP disclosed
EP-1154771-A4 NITROSATED AND NITROSYLATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2005-04-20 — — EP disclosed
US-6852739-B1 Methods using proton pump inhibitors and nitric oxide donors NITROMED INC. (US) 2005-02-08 — — US disclosed
US-20040266828-A1 Nitrosated and nitrosylated proton pump inhibitors, compositions and methods of use NITROMED, INC. (US) 2004-12-30 — — US disclosed
WO-2004012659-A2 NITROSATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2004-02-12 — — WO disclosed
US-20040024014-A1 Nitrosated proton pump inhibitors, compositions and methods of use NITROMED, INC. (US) 2004-02-05 — — US disclosed
EP-1154771-A1 NITROSATED AND NITROSYLATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2001-11-21 — — EP disclosed
WO-2000050037-A1 NITROSATED AND NITROSYLATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2000-08-31 — — 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-20070179150-A1 NITROSATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE NOS1, PTGS1, NOS2 KMT2A 4456/4885MEN1 3204/4885BRS3 550/4885
US-20040024014-A1 Nitrosated proton pump inhibitors, compositions and methods of use NOS1, PTGS1, NOS2 KMT2A 4456/4885MEN1 3204/4885BRS3 550/4885
US-20040266828-A1 Nitrosated and nitrosylated proton pump inhibitors, compositions and methods of use NOS2, NOS1, PTGS2 KMT2A 2820/4885MEN1 2357/4885BRS3 391/4885

“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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