SCHEMBL4548502

SCHEMBL4548502

COc1c(C)cnc(C[S+]([O-])c2nc3cc(C)ccc3[nH]2)c1C

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.44
WDR5 P61964 3/20 0.44
BRS3 P32247 2/20 0.43
ATP4A P20648 5/20 0.42
ATP4B P51164 5/20 0.42
CYP2C9 P11712 2/20 0.42
DDAH1 O94760 2/20 0.42
ENGASE Q8NFI3 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
ATP1A2 P50993 2/20 0.42
ATP1B3 P54709 2/20 0.42
FXYD2 P54710 2/20 0.42
ATP1A4 Q13733 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
KDM4E B2RXH2 1/20 0.42
ABCB11 O95342 1/20 0.42
ALDH1A1 P00352 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
SCHEMBL2615442 1.00 KMT2A (0.44) KMT2AWDR5BRS3ATP4AATP4B
SCHEMBL15032050 1.00 KMT2A (0.44) KMT2AWDR5BRS3ATP4AATP4B
Esomeprazole SCHEMBL144577 0.92 BRS3 (0.51) KMT2AWDR5BRS3ATP4AATP4B
Omeprazole SCHEMBL589807 0.92 BRS3 (0.51) KMT2AWDR5BRS3ATP4AATP4B
Esomeprazole SCHEMBL28300201 0.92 BRS3 (0.51) KMT2AWDR5BRS3ATP4AATP4B
Omeprazole SCHEMBL665194 0.92 BRS3 (0.51) KMT2AWDR5BRS3ATP4AATP4B
SCHEMBL12878864 0.92 BRS3 (0.50) KMT2AWDR5BRS3ATP4AATP4B
SCHEMBL10617038 0.92 BRS3 (0.50) KMT2AWDR5BRS3ATP4AATP4B
Esomeprazole SCHEMBL142905 0.91 BRS3 (0.50) KMT2AWDR5BRS3ATP4AATP4B
Omeprazole SCHEMBL1713666 0.91 BRS3 (0.50) KMT2AWDR5BRS3ATP4AATP4B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150238463-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF ACID-RELATED GASTROINTESTINAL DISORDERS CONTAINING A DITHIOLANE COMPOUND AND A GASTRIC ACID SECRETION INHIBITOR SHAHID MUSLIM D (US) 2015-08-27 US claimed
EP-0045200-B1 BENZIMIDAZOLES AND THEIR PHARMACEUTICAL USE THE UPJOHN COMPANY (US) 1988-03-02 EP claimed
EP-0005129-B1 SUBSTITUTED PYRIDYLSULFINYLBENZIMIDAZOLES HAVING GASTRIC ACID SECRETION PROPERTIES, PHARMACEUTICAL PREPARATIONS CONTAINING SAME, AND INTERMEDIATES FOR THEIR PREPARATION Aktiebolaget Hässle (SE) 1981-04-29 EP claimed
US-9522924-B1 Pyridone derivatives as acid secretion inhibitors and process for preparation thereof EMCURE PHARMACEUTICALS LIMITED (IN) 2016-12-20 US disclosed
US-20160355529-A1 PYRIDONE DERIVATIVES AS ACID SECRETION INHIBITORS AND PROCESS FOR PREPARATION THEREOF EMCURE PHARMACEUTICALS LTD (IN) 2016-12-08 US disclosed
US-9447094-B2 Pyridone derivatives as acid secretion inhibitors and process for preparation thereof EMCURE PHARMACEUTICALS LIMITED (IN) 2016-09-20 US disclosed
US-20150232467-A1 PYRIDONE DERIVATIVES AS ACID SECRETION INHIBITORS AND PROCESS FOR PREPARATION THEREOF EMCURE PHARMACEUTICALS LTD (IN) 2015-08-20 US disclosed
US-8173158-B2 Methods of treating gastrointestinal disorders independent of the intake of food TAKEDA PHARMACEUTICALS U.S.A., INC. (US) 2012-05-08 US disclosed
EP-0045200-B1 BENZIMIDAZOLES AND THEIR PHARMACEUTICAL USE THE UPJOHN COMPANY (US) 1988-03-02 EP 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-20150232467-A1 PYRIDONE DERIVATIVES AS ACID SECRETION INHIBITORS AND PROCESS FOR PREPARATION THEREOF PDXK, PLPBP, HRH2 KMT2A 3671/4885WDR5 3690/4885BRS3 113/4885
US-20150238463-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF ACID-RELATED GASTROINTESTINAL DISORDERS CONTAINING A DITHIOLANE COMPOUND AND A GASTRIC ACID SECRETION INHIBITOR FABP6, ALAD, SLC10A2 KMT2A 4550/4885WDR5 3753/4885BRS3 1929/4885
US-20160355529-A1 PYRIDONE DERIVATIVES AS ACID SECRETION INHIBITORS AND PROCESS FOR PREPARATION THEREOF PDXK, PLPBP, HRH2 KMT2A 3671/4885WDR5 3690/4885BRS3 113/4885

“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.