Sugi Predict

Sugi Predict / Compounds / SCHEMBL3022580

SCHEMBL3022580

SCHEMBL3022580

COc1ccccc1-c1c([N+](=O)[O-])ccc(OC(=O)O)c1C

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 8/20 0.47
▸ TDP1 Q9NUW8 2/20 0.47
▸ L3MBTL1 Q9Y468 1/20 0.43
▸ CYP3A4 P08684 2/20 0.42
▸ TSHR P16473 2/20 0.42
▸ MAPT P10636 3/20 0.42
▸ LMNA P02545 3/20 0.42
▸ CYP2C9 P11712 1/20 0.42
▸ CYP2C19 P33261 1/20 0.42
▸ EIF4E P06730 1/20 0.41
▸ SMN1; SMN2 Q16637 2/20 0.40
▸ NPC1 O15118 1/20 0.40
▸ RAB9A P51151 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.39
▸ MEN1 O00255 2/20 0.39
▸ KMT2A Q03164 2/20 0.39
▸ GAA P10253 1/20 0.39
▸ AR P10275 1/20 0.39
▸ MAPK1 P28482 1/20 0.39

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
SCHEMBL27858095 0.81 ALDH1A1 (0.42) ALDH1A1TDP1L3MBTL1TSHRMAPT
SCHEMBL3036336 0.79 ALDH1A1 (0.42) ALDH1A1L3MBTL1MAPTLMNASMN1; SMN2
SCHEMBL3033529 0.77 FBP1 (0.52) ALDH1A1L3MBTL1TSHRMAPTCYP2C19
SCHEMBL13133450 0.75 TSHR (0.56) ALDH1A1TDP1L3MBTL1CYP3A4TSHR
SCHEMBL27857938 0.74 MAPT (0.42) ALDH1A1L3MBTL1MAPTLMNASMN1; SMN2
SCHEMBL27807827 0.74 TDP1 (0.39) ALDH1A1TDP1CYP3A4TSHRMAPT
SCHEMBL27822395 0.73 ALDH1A1 (0.38) ALDH1A1TSHRMAPTCYP2C9CYP2C19
SCHEMBL27900694 0.73 MAPT (0.34) ALDH1A1TDP1L3MBTL1TSHRMAPT
SCHEMBL8765509 0.73 ALDH1A1 (0.53) ALDH1A1TDP1MAPTLMNASMN1; SMN2
SCHEMBL1639309 0.72 ALDH1A1 (0.53) ALDH1A1TDP1L3MBTL1MAPTLMNA

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 1532/4885TDP1 769/4885L3MBTL1 3703/4885
US-20040167116-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885TDP1 769/4885L3MBTL1 3703/4885
US-20100210603-A1 NOVEL SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885TDP1 769/4885L3MBTL1 3703/4885
US-20030064977-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885TDP1 769/4885L3MBTL1 3703/4885
US-20060189810-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885TDP1 769/4885L3MBTL1 3703/4885
US-20080293727-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ALDH1A1 1532/4885TDP1 769/4885L3MBTL1 3703/4885

“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.

Send feedback