Sugi Predict

Sugi Predict / Compounds / SCHEMBL3036336

SCHEMBL3036336

SCHEMBL3036336

COc1ccc(-c2c([N+](=O)[O-])ccc(OC(=O)O)c2C)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.42
▸ MAPK1 P28482 2/20 0.42
▸ HTR7 P34969 1/20 0.42
▸ FBP1 P09467 1/20 0.41
▸ AKR1C3 P42330 2/20 0.41
▸ AKR1C2 P52895 2/20 0.41
▸ AKR1B10 O60218 1/20 0.41
▸ AKR1B1 P15121 1/20 0.41
▸ AKR1C4 P17516 1/20 0.41
▸ AKR1C1 Q04828 1/20 0.41
▸ SMN1; SMN2 Q16637 3/20 0.40
▸ NPC1 O15118 2/20 0.40
▸ RAB9A P51151 2/20 0.40
▸ MAPT P10636 3/20 0.40
▸ HPGD P15428 3/20 0.40
▸ KMT2A Q03164 2/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ LMNA P02545 2/20 0.40
▸ RAF1 P04049 1/20 0.40
▸ GFER P55789 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
SCHEMBL3033529 0.85 FBP1 (0.52) ALDH1A1MAPK1FBP1AKR1C3AKR1C2
SCHEMBL6225897 0.80 ABCB1 (0.50) ALDH1A1MAPK1HTR7AKR1C3AKR1C2
SCHEMBL27857938 0.80 MAPT (0.42) ALDH1A1SMN1; SMN2NPC1RAB9AMAPT
SCHEMBL27822395 0.80 ALDH1A1 (0.38) ALDH1A1MAPK1SMN1; SMN2MAPTKMT2A
SCHEMBL3022580 0.79 ALDH1A1 (0.47) ALDH1A1MAPK1SMN1; SMN2NPC1RAB9A
SCHEMBL27900694 0.74 MAPT (0.34) ALDH1A1SMN1; SMN2NPC1RAB9AMAPT
SCHEMBL2922990 0.73 GAA (0.51) ALDH1A1MAPK1SMN1; SMN2NPC1RAB9A
SCHEMBL2922988 0.73 GAA (0.51) ALDH1A1MAPK1SMN1; SMN2NPC1RAB9A
SCHEMBL27930052 0.72 LMNA (0.34) ALDH1A1SMN1; SMN2NPC1RAB9AMAPT
SCHEMBL6225602 0.72 ABCB1 (0.50) ALDH1A1MAPK1FBP1AKR1C3AKR1C2

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 ALDH1A1 1532/4885MAPK1 3477/4885HTR7 4416/4885
US-20040167116-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885MAPK1 3477/4885HTR7 4416/4885
US-20100210603-A1 NOVEL SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885MAPK1 3477/4885HTR7 4416/4885
US-20030064977-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885MAPK1 3477/4885HTR7 4416/4885
US-20060189810-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885MAPK1 3477/4885HTR7 4416/4885
US-20080293727-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885MAPK1 3477/4885HTR7 4416/4885

“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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