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Sugi Predict / Compounds / SCHEMBL3104098

SCHEMBL3104098

SCHEMBL3104098

COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)C1(CNC(=O)OC(C)(C)C)CC1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ AKT1 P31749 3/20 0.43
▸ PSEN1 P49768 3/20 0.43
▸ PSEN2 P49810 3/20 0.43
▸ APH1B Q8WW43 3/20 0.43
▸ NCSTN Q92542 3/20 0.43
▸ APH1A Q96BI3 3/20 0.43
▸ PSENEN Q9NZ42 3/20 0.43
▸ SYK P43405 1/20 0.42
▸ KLK5 Q9Y337 2/20 0.42
▸ IDO1 P14902 1/20 0.41
▸ NPFFR1 Q9GZQ6 1/20 0.41
▸ NPFFR2 Q9Y5X5 1/20 0.41
▸ CTSS P25774 4/20 0.40
▸ CTSL P07711 3/20 0.40
▸ CTSB P07858 3/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ MAPT P10636 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.39
▸ CTSK P43235 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
SCHEMBL21563240 0.81 AKT1 (0.50) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL2898012 0.79 IDO1 (0.48) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL2898014 0.79 IDO1 (0.48) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL19502098 0.79 MEN1 (0.49) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL4187135 0.78 KLK5 (0.49) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL23058748 0.75 SYK (0.50) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL15812057 0.75 SYK (0.50) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL12606644 0.75 SYK (0.50) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL23039957 0.75 SYK (0.50) AKT1PSEN1PSEN2APH1BNCSTN
SCHEMBL23646120 0.74 KLK5 (0.48) AKT1PSEN1PSEN2APH1BNCSTN

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-8362009-B2 Substituted diazepan orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-29 — — US disclosed
US-8362009-B2 Substituted diazepan orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-29 — — US disclosed
US-8362009-B2 Substituted diazepan orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-29 — — US disclosed
EP-2214676-B1 SUBSTITUTED DIAZEPAN OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2012-11-21 — — EP disclosed
EP-2214676-B1 SUBSTITUTED DIAZEPAN OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2012-11-21 — — EP disclosed
US-20100256121-A1 SUBSTITUTED DIAZEPAN OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-10-07 — — US disclosed
US-20100256121-A1 SUBSTITUTED DIAZEPAN OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-10-07 — — US disclosed
US-20100256121-A1 SUBSTITUTED DIAZEPAN OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-10-07 — — US disclosed
WO-2009058238-A1 SUBSTITUTED DIAZEPAN OREXIN RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2009-05-07 — — 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 (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-20100256121-A1 SUBSTITUTED DIAZEPAN OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, OXTR AKT1 4379/4885PSEN1 275/4885PSEN2 285/4885

“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.