Sugi Predict

Sugi Predict / Compounds / SCHEMBL3033529

SCHEMBL3033529

SCHEMBL3033529

COc1cccc(-c2c([N+](=O)[O-])ccc(OC(=O)O)c2C)c1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ FBP1 P09467 3/20 0.52
▸ AKR1C3 P42330 2/20 0.43
▸ AKR1C2 P52895 2/20 0.43
▸ AKR1B10 O60218 1/20 0.43
▸ AKR1B1 P15121 1/20 0.43
▸ AKR1C4 P17516 1/20 0.43
▸ AKR1C1 Q04828 1/20 0.43
▸ NPC1 O15118 2/20 0.42
▸ RAB9A P51151 2/20 0.42
▸ CASP3 P42574 1/20 0.42
▸ SENP7 Q9BQF6 1/20 0.42
▸ MAPT P10636 4/20 0.42
▸ ALDH1A1 P00352 4/20 0.42
▸ HPGD P15428 1/20 0.42
▸ MAPK1 P28482 2/20 0.41
▸ SMN1; SMN2 Q16637 4/20 0.40
▸ TSHR P16473 1/20 0.40
▸ PAX8 Q06710 1/20 0.40
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ EIF4E P06730 1/20 0.40

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
SCHEMBL3036336 0.85 ALDH1A1 (0.42) FBP1AKR1C3AKR1C2AKR1B10AKR1B1
SCHEMBL6225602 0.83 ABCB1 (0.50) FBP1AKR1C3AKR1C2AKR1B10AKR1B1
SCHEMBL27822395 0.78 ALDH1A1 (0.38) MAPTALDH1A1MAPK1SMN1; SMN2TSHR
SCHEMBL3022580 0.77 ALDH1A1 (0.47) NPC1RAB9AMAPTALDH1A1MAPK1
SCHEMBL27857938 0.74 MAPT (0.42) NPC1RAB9AMAPTALDH1A1SMN1; SMN2
SCHEMBL6225897 0.71 ABCB1 (0.50) AKR1C3AKR1C2AKR1B10AKR1B1AKR1C4
SCHEMBL27858095 0.71 ALDH1A1 (0.42) NPC1RAB9AMAPTALDH1A1MAPK1
SCHEMBL6225598 0.70 FBP1 (0.55) FBP1AKR1C3AKR1C2AKR1B10AKR1B1
SCHEMBL1639303 0.70 FBP1 (0.48) FBP1NPC1RAB9AMAPTALDH1A1
SCHEMBL1639311 0.70 FBP1 (0.48) FBP1NPC1RAB9AMAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100210603-A1 NOVEL SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE TUNG ROGER D 2010-08-19 — — US disclosed
US-7608632-B2 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-10-27 — — US disclosed
US-20080293727-A1 Novel sulfonamide inhibitors of aspartyl protease TUNG ROGER D 2008-11-27 — — US disclosed
US-7321063-B2 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-01-22 — — US disclosed
US-20060189810-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2006-08-24 — — US disclosed
US-20040167116-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2004-08-26 — — US disclosed
US-6720335-B2 VIRICIDES VERTEX PHARMACEUTICALS INCORPORATED 2004-04-13 — — US disclosed
EP-0885887-B1 Sulfonamide inhibitors of HIV-Aspartyl protease VERTEX PHARMA (US) 2003-05-28 — — EP disclosed
US-20030069222-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. 2003-04-10 — — US disclosed
US-20030064977-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. 2003-04-03 — — US disclosed
US-6392046-B1 AIDS THERAPY VERTEX PHARMACEUTICALS, INC. 2002-05-21 — — US disclosed
US-6372778-B1 AMINE HYDROXYALKYL SULFONAMIDE AS ENZYME INHIBITORS VERTEX PHARMACEUTICALS, INCORPORATED 2002-04-16 — — US disclosed
US-6004957-A VIRICIDES FOR HUMAN T-CELL LEUKEMIA/LYMPHOMA VIRUS VERTEX PHARMACEUTICALS, INCORPORATED (US) 1999-12-21 — — US disclosed
US-5977137-A Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INCORPORATED (US) 1999-11-02 — — US disclosed
US-5856353-A Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INCORPORATED (US) 1999-01-05 — — US disclosed
EP-0885887-A2 Sulfonamide inhibitors of HIV-Aspartyl protease Vertex Pharmaceuticals Incorporated (US) 1998-12-23 — — EP disclosed
US-5783701-A ANTI-HIV VIRICIDES VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-07-21 — — US disclosed
US-5585397-A VIRICIDES VERTEX PHARMACEUTICALS, INCORPORATED (US) 1996-12-17 — — US disclosed
EP-0659181-A1 SULFONAMIDE INHIBITORS OF HIV-ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 1995-06-28 — — EP disclosed
WO-1994005639-A1 SULFONAMIDE INHIBITORS OF HIV-ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 1994-03-17 — — 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 (6 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-20030069222-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP FBP1 1175/4885AKR1C3 2022/4885AKR1C2 1763/4885
US-20040167116-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP FBP1 1175/4885AKR1C3 2022/4885AKR1C2 1763/4885
US-20100210603-A1 NOVEL SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE SPINT2, PRSS1, DNPEP FBP1 1175/4885AKR1C3 2022/4885AKR1C2 1763/4885
US-20030064977-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP FBP1 1175/4885AKR1C3 2022/4885AKR1C2 1763/4885
US-20060189810-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP FBP1 1175/4885AKR1C3 2022/4885AKR1C2 1763/4885
US-20080293727-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP FBP1 1175/4885AKR1C3 2022/4885AKR1C2 1763/4885

“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.

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