SCHEMBL3386622

SCHEMBL3386622

COc1ccc2c(c1)nc([S@@+]([O-])Cc1ncc(C)c(OC)c1C)n2N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.44
MEN1 O00255 1/20 0.44
BRS3 P32247 2/20 0.43
WDR5 P61964 3/20 0.42
CYP2C9 P11712 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
ALDH1A1 P00352 2/20 0.42
HTT P42858 2/20 0.42
KDM4E B2RXH2 1/20 0.42
DDAH1 O94760 1/20 0.42
ABCB11 O95342 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
SCHEMBL3386628 1.00 KMT2A (0.44) KMT2AMEN1BRS3WDR5CYP2C9
SCHEMBL2592828 0.89 KMT2A (0.45) KMT2AMEN1BRS3WDR5CYP2C9
SCHEMBL21029237 0.89 KMT2A (0.45) KMT2AMEN1BRS3WDR5CYP2C9
SCHEMBL14344286 0.89 KMT2A (0.45) KMT2AMEN1BRS3WDR5CYP2C9
SCHEMBL18710710 0.88 KMT2A (0.44) KMT2AMEN1BRS3WDR5CYP2C9
Omeprazole Magnesium SCHEMBL30206693 0.87 KMT2A (0.46) KMT2AMEN1BRS3WDR5CYP2C9
SCHEMBL29474363 0.87 KMT2A (0.43) KMT2AMEN1BRS3WDR5CYP2C9
SCHEMBL7844981 0.86 KMT2A (0.43) KMT2AMEN1BRS3WDR5CYP2C9
SCHEMBL7841182 0.85 KMT2A (0.42) KMT2AMEN1BRS3WDR5CYP2C9
SCHEMBL7009476 0.84 CYP2C9 (0.45) KMT2AMEN1BRS3WDR5CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170095485-A1 METHODS AND COMPOUNDS TO INHIBIT ENVELOPED VIRUS RELEASE The Research Foundation for the State of University of New York 2017-04-06 US disclosed
EP-2029574-B1 NOVEL METHOD FOR PREPARATION OF AMMONIUM SALTS OF ESOMEPRAZOLE ASTRAZENECA AB (SE) 2010-12-01 EP disclosed
US-20090197919-A1 Novel Method for Preparation of Ammonium Salts of Esomeprazole ASTRAZENECA AB (SE) 2009-08-06 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 (2 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-20170095485-A1 METHODS AND COMPOUNDS TO INHIBIT ENVELOPED VIRUS RELEASE SARS1, EEA1, ZC3HAV1 KMT2A 4757/4885MEN1 3575/4885BRS3 2878/4885
US-20090197919-A1 Novel Method for Preparation of Ammonium Salts of Esomeprazole ATP6AP1, ATP6V1G1, ATP6V1A KMT2A 1799/4885MEN1 3800/4885BRS3 1031/4885

“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.