Sugi Predict

Sugi Predict / Compounds / SCHEMBL4338707

SCHEMBL4338707

SCHEMBL4338707

O=C(O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CNCC1CCCC1

nearest known ligand 0.57

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ ENPP2 Q13822 1/20 0.46
▸ CTSD P07339 2/20 0.45
▸ BACE1 P56817 2/20 0.45
▸ BACE2 Q9Y5Z0 1/20 0.45
▸ YAP1 P46937 6/20 0.45
▸ LTA4H P09960 2/20 0.44
▸ KMT2A Q03164 2/20 0.43
▸ KDM4E B2RXH2 1/20 0.43
▸ SMN1; SMN2 Q16637 1/20 0.43
▸ RAB9A P51151 1/20 0.43
▸ LAP3 P28838 1/20 0.43
▸ PPARG P37231 1/20 0.43
▸ PPARA Q07869 1/20 0.43
▸ MEN1 O00255 1/20 0.43
▸ NPC1 O15118 1/20 0.43
▸ ALDH1A1 P00352 1/20 0.43
▸ TP53 P04637 1/20 0.43
▸ ALOX15 P16050 1/20 0.43

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
SCHEMBL4338710 1.00 ENPP2 (0.46) ENPP2CTSDBACE1BACE2YAP1
SCHEMBL13618023 0.88 YAP1 (0.51) YAP1
SCHEMBL5930039 0.84 BACE1 (0.53) CTSDBACE1BACE2
SCHEMBL5930046 0.84 BACE1 (0.53) CTSDBACE1BACE2
SCHEMBL4356346 0.83 ENPP2 (0.51) ENPP2LTA4HKMT2ASMN1; SMN2RAB9A
SCHEMBL4345257 0.83 ENPP2 (0.51) ENPP2LTA4HKMT2ASMN1; SMN2RAB9A
SCHEMBL5217274 0.80 BACE1 (0.52) CTSDBACE1BACE2
SCHEMBL5217284 0.80 BACE1 (0.52) CTSDBACE1BACE2
SCHEMBL7312642 0.79 KLK5 (0.52) ENPP2BACE1YAP1LTA4H
SCHEMBL7248541 0.78 BACE1 (0.43) CTSDBACE1BACE2

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
US-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 — — US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 — — US disclosed
EP-1686113-A1 Inhibitors of aspartyl protease Vertex Pharmaceuticals Incorporated (US) 2006-08-02 — — EP disclosed
EP-1194404-B1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMA (US) 2006-05-03 — — EP disclosed
US-6878728-B1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICAL INCORPORATED (US) 2005-04-12 — — US disclosed
US-20040122000-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED. 2004-06-24 — — US disclosed
EP-1194404-A1 INHIBITORS OF ASPARTYL PROTEASE Vertex Pharmaceuticals Incorporated (US) 2002-04-10 — — EP disclosed
WO-2000076961-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2000-12-21 — — 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 (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-20040122000-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 ENPP2 1878/4885CTSD 92/4885BACE1 66/4885
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 ENPP2 1878/4885CTSD 92/4885BACE1 66/4885

“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.