SCHEMBL1386404

SCHEMBL1386404

NCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4nc[nH]c(=O)c4c3)ccn2)CC1

nearest known ligand 0.75

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
F11 P03951 20/20 0.75
KLKB1 P03952 3/20 0.75
PRSS1 P07477 3/20 0.75
PRSS2 P07478 3/20 0.75
PRSS3 P35030 3/20 0.75

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
SCHEMBL1386401 1.00 F11 (0.75) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2330542 0.90 F11 (0.60) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2328198 0.87 F11 (1.00) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2331259 0.87 F11 (1.00) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2333539 0.86 F11 (0.75) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2333543 0.86 F11 (0.75) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2325770 0.85 F11 (0.80) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2324123 0.85 F11 (0.80) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2328259 0.85 F11 (1.00) F11KLKB1PRSS1PRSS2PRSS3
SCHEMBL2328257 0.85 F11 (1.00) F11KLKB1PRSS1PRSS2PRSS3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4834663-B2 2011-12-14 JP claimed
EP-1773775-B1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2011-08-17 EP claimed
US-7429604-B2 Six-membered heterocycles useful as serine protease inhibitors BRISTOL MYERS SQUIBB COMPANY (US) 2008-09-30 US claimed
JP-2008502692-A 2008-01-31 JP claimed
EP-1773775-A1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS Bristol-Myers Squibb Company (US) 2007-04-18 EP claimed
US-20060009455-A1 especially blood coagulation factor XIa and plasma kallikrein; e.g. 4-aminomethyl-[2-phenyl-1-(4-phenyl-pyridin-2-yl)-ethyl]-trans cyclohexanecarboxamide; anticoagulant, antiinflammatory agent; BRISTOL-MYERS SQUIBB COMPANY 2006-01-12 US claimed
WO-2005123680-A1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-12-29 WO claimed
EP-1773775-B1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2011-08-17 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 (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-20060009455-A1 especially blood coagulation factor XIa and plasma kallikrein; e.g. 4-aminomethyl-[2-phenyl-1-(4-phenyl-pyridin-2-yl)-ethyl]-trans cyclohexanecarboxamide; anticoagulant, antiinflammatory agent; F12, F11, F2 F11 2/4885KLKB1 10/4885PRSS1 37/4885

“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.