Sugi Predict

Sugi Predict / Compounds / SCHEMBL2916434

SCHEMBL2916434

SCHEMBL2916434

O=C(O)Oc1ccc([N+](=O)[O-])cc1C1COCOC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HSP90AA1 P07900 1/20 0.40
▸ CHRNB4 P30926 2/20 0.38
▸ CHRNA3 P32297 2/20 0.38
▸ ALDH1A1 P00352 3/20 0.38
▸ LMNA P02545 2/20 0.38
▸ TDP1 Q9NUW8 1/20 0.38
▸ NPSR1 Q6W5P4 1/20 0.37
▸ L3MBTL1 Q9Y468 1/20 0.37
▸ GAPDH P04406 1/20 0.37
▸ HSPA1A P0DMV8 1/20 0.37
▸ HSPA8 P11142 1/20 0.37
▸ CD44 P16070 1/20 0.37
▸ MSN P26038 1/20 0.37
▸ PTPN7 P35236 1/20 0.37
▸ EZH2 Q15910 1/20 0.37
▸ PTGDR2 Q9Y5Y4 1/20 0.36
▸ CYP1A2 P05177 1/20 0.36
▸ HTT P42858 2/20 0.36
▸ PKM P14618 1/20 0.36
▸ SMN1; SMN2 Q16637 3/20 0.35

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
SCHEMBL2916438 1.00 HSP90AA1 (0.40) HSP90AA1CHRNB4CHRNA3ALDH1A1LMNA
SCHEMBL7956639 0.88 HSP90AA1 (0.41) HSP90AA1CHRNB4CHRNA3ALDH1A1LMNA
SCHEMBL30361273 0.88 HSP90AA1 (0.41) HSP90AA1CHRNB4CHRNA3ALDH1A1LMNA
SCHEMBL26981773 0.85 HSP90AA1 (0.51) HSP90AA1CHRNB4CHRNA3ALDH1A1LMNA
SCHEMBL9936762 0.83 HSP90AA1 (0.56) HSP90AA1CHRNB4CHRNA3ALDH1A1LMNA
SCHEMBL9936759 0.83 HSP90AA1 (0.56) HSP90AA1CHRNB4CHRNA3ALDH1A1LMNA
SCHEMBL7467821 0.82 HSP90AA1 (0.62) HSP90AA1ALDH1A1NPSR1L3MBTL1PTGDR2
SCHEMBL7467824 0.82 HSP90AA1 (0.62) HSP90AA1ALDH1A1NPSR1L3MBTL1PTGDR2
SCHEMBL8028132 0.78 ALDH1A1 (0.38) HSP90AA1ALDH1A1LMNATDP1NPSR1
SCHEMBL8028134 0.78 ALDH1A1 (0.38) HSP90AA1ALDH1A1LMNATDP1NPSR1

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 18 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
EP-1637528-B1 Oxygenated-heterocycle containing sulfonamide inhibitors of aspartyl protease VERTEX PHARMA (US) 2010-09-01 — — EP 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
EP-1637528-A1 Oxygenated-heterocycle containing sulfonamide inhibitors of aspartyl protease Vertex Pharmaceuticals Incorporated (US) 2006-03-22 — — 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
EP-0833826-B1 Oxygenated-heterocycle containing sulfonamide inhibitors of aspartyl protease VERTEX PHARMA (US) 2002-01-23 — — EP disclosed
EP-1136479-A1 Oxygenated-heterocycle containing sulfonamide inhibitors of aspartyl protease Vertex Pharmaceuticals Incorporated (US) 2001-09-26 — — EP disclosed
EP-1086076-A1 SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE Vertex Pharmaceuticals Incorporated (US) 2001-03-28 — — EP disclosed
WO-2000076961-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2000-12-21 — — WO disclosed
WO-1999065870-A2 SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-12-23 — — WO disclosed
US-5990155-A VIRICIDES AGAINST THE HIV-1 AND HIV-2 VIRUSES; REVERSE TRANSCRIPTASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-11-23 — — US disclosed
EP-0833826-A1 OXYGENATED-HETEROCYCLE CONTAINING SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE Vertex Pharmaceuticals Incorporated (US) 1998-04-08 — — EP disclosed
US-5691372-A Oxygenated-Heterocycle containing sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-11-25 — — US disclosed
WO-1996033187-A1 OXYGENATED-HETEROCYCLE CONTAINING SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 1996-10-24 — — 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 HSP90AA1 3255/4885CHRNB4 4885/4885CHRNA3 4862/4885
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 HSP90AA1 3255/4885CHRNB4 4885/4885CHRNA3 4862/4885

“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.