SCHEMBL2184305

SCHEMBL2184305

COc1cc(C(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCc2ccccc2)cc2ccccc12

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
FAP Q12884 3/20 0.46
F10 P00742 5/20 0.42
PRSS1 P07477 3/20 0.42
PLG P00747 2/20 0.42
NTMT1 Q9BV86 1/20 0.40
NMUR2 Q9GZQ4 4/20 0.40
NMUR1 Q9HB89 4/20 0.40
PREP P48147 2/20 0.39
OPRM1 P35372 3/20 0.39
OPRK1 P41145 3/20 0.39
OPRD1 P41143 1/20 0.39
APLNR P35414 1/20 0.39
EPHA2 P29317 1/20 0.38

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
SCHEMBL6696292 0.83 PTGER4 (0.46)
SCHEMBL29388202 0.82 PREP (0.51) FAPPREP
SCHEMBL6274793 0.81 FAP (0.49) FAPF10PRSS1PLGPREP
SCHEMBL4301229 0.81 PTGER4 (0.44)
SCHEMBL22209369 0.80 MALT1 (0.50) FAPF10PRSS1PREP
SCHEMBL5053920 0.80 PSMB1 (0.47)
SCHEMBL18873440 0.80 PREP (0.45) FAPNTMT1PREP
Hydrochloric Acid SCHEMBL18831927 0.79 PREP (0.44) FAPNTMT1PREP
Hydrochloric Acid SCHEMBL18831929 0.79 PREP (0.44) FAPNTMT1PREP
SCHEMBL31437669 0.78 NTMT1 (0.50) NTMT1NMUR2NMUR1OPRM1OPRK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9593138-B2 Nitrile-containing enzyme inhibitors and ruthenium complexes thereof WAYNE STATE UNIVERSITY (US) 2017-03-14 US disclosed
EP-2344662-B1 REACTION MEDIUM FOR METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS (MRSA) BACTERIA BIOMERIEUX SA (FR) 2016-12-07 EP disclosed
US-20140100173-A1 Nitrile-containing enzyme inhibitors and ruthenium complexes thereof THE OHIO STATE UNIVERSITY RESEARCH FOUNDATION (US) 2014-04-10 US disclosed
US-8415115-B2 Reaction medium for methicillin-resistant Staphylococcus aureus (MRSA) bacteria BIOMERIEUX (FR) 2013-04-09 US disclosed
US-20110165604-A1 REACTION MEDIUM FOR METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS (MRSA) BACTERIA BIOMERIEUX (FR) 2011-07-07 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 (1 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-20140100173-A1 Nitrile-containing enzyme inhibitors and ruthenium complexes thereof SERPINB1, CTRL, RNASE1 FAP 57/4885F10 1168/4885PRSS1 86/4885

“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.