SCHEMBL4553089

SCHEMBL4553089

CC(=O)Oc1ccccc1C(=O)NCCCCCO[N+](=O)[O-]

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.67
HCRTR1 O43613 2/20 0.51
ALDH1A1 P00352 3/20 0.48
MAPT P10636 2/20 0.47
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
HSD17B10 Q99714 2/20 0.46
KDM4E B2RXH2 2/20 0.46
HPGD P15428 1/20 0.46
NAAA Q02083 1/20 0.45
TSHR P16473 2/20 0.45
NPSR1 Q6W5P4 2/20 0.45
NPC1 O15118 1/20 0.45
MLNR O43193 1/20 0.45
NR1I2 O75469 1/20 0.45
ABCB11 O95342 1/20 0.45
LMNA P02545 1/20 0.45
TP53 P04637 1/20 0.45
ADRB2 P07550 1/20 0.45
CHRM2 P08172 1/20 0.45

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
SCHEMBL9545778 0.90 PTGS2 (0.62) PTGS2HCRTR1ALDH1A1MAPTMEN1
SCHEMBL9250989 0.86 HCRTR1 (0.53) PTGS2HCRTR1ALDH1A1MAPTMEN1
SCHEMBL12103324 0.85 PTGS2 (0.57) PTGS2HCRTR1ALDH1A1MAPTMEN1
SCHEMBL23145504 0.82 PTGS2 (0.97) PTGS2ALDH1A1MAPTHSD17B10KDM4E
SCHEMBL29754289 0.82 PTGS2 (0.97) PTGS2ALDH1A1MAPTHSD17B10KDM4E
SCHEMBL9085960 0.82 ALDH1A1 (0.50) PTGS2ALDH1A1MAPTMEN1KMT2A
SCHEMBL11327533 0.81 NAAA (0.63) PTGS2HCRTR1ALDH1A1MEN1KMT2A
SCHEMBL9084521 0.81 HCRTR1 (0.59) PTGS2HCRTR1ALDH1A1MEN1KMT2A
SCHEMBL5605205 0.81 PTGS2 (1.00) PTGS2ALDH1A1MAPTHSD17B10KDM4E
SCHEMBL18334051 0.81 PTGS2 (0.62) PTGS2HCRTR1ALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0540544-B1 BENZOIC ACID SUBSTITUTED DERIVATIVES HAVING CARDIOVASCULAR ACTIVITY ITALFARMACO SPA (IT) 1995-02-15 EP claimed
WO-1992001668-A1 BENZOIC ACID SUBSTITUTED DERIVATIVES HAVING CARDIOVASCULAR ACTIVITY ITALFARMACO S.P.A. (IT) 1992-02-06 WO claimed
US-7544711-B2 Use of nitroderivatives in urinary incontinence NICOX S.A. (FR) 2009-06-09 US disclosed
US-20050101661-A1 Use of nitroderivatives in urinary incontinence NICOX S.A. (FR) 2005-05-12 US disclosed
EP-1473288-A1 Nitric ester derivatives of COX-2 inhibitors and their use for treating inflammation and cardiovascular diseases Nicox S.A. (FR) 2004-11-03 EP disclosed
EP-1437132-A1 Use of nitric ester derivatives in the manufacture of a medicament for the treatment of gastrointestinal tumors Nicox S.A (FR) 2004-07-14 EP disclosed
US-20040082652-A1 Nitric ester derivatives and their use in treating gastrointestinal tumors NICOX S.A. 2004-04-29 US disclosed
EP-0759899-B1 NITRO COMPOUNDS AND THEIR COMPOSITIONS HAVING ANTI-INFLAMMATORY, ANALGESIC AND ANTI-THROMBOTIC ACITIVITIES NICOX SA (FR) 1999-09-15 EP disclosed
EP-0931065-A2 NITRIC ESTER DERIVATIVES AND THEIR USE IN URINARY INCONTINENCE AND OTHER DISEASES NICOX S.A. (FR) 1999-07-28 EP disclosed
US-5861426-A NITRO ESTERS OF AROMATIC COMPOUNDS WITH AMIDE OR ESTER GROUPS NICOX S.A. (FR) 1999-01-19 US disclosed
WO-1998009948-A2 NITRIC ESTER DERIVATIVES AND THEIR USE IN URINARY INCONTINENCE AND OTHER DISEASES NICOX S.A. (FR) 1998-03-12 WO disclosed
US-5589490-A BENZAMIDE DERIVATIVES WITH NITROXY ALKYL GROUPS ITALFARMACO S.P.A. (IT) 1996-12-31 US disclosed
WO-1995030641-A1 NITRO COMPOUNDS AND THEIR COMPOSITIONS HAVING ANTI-INFLAMMATORY, ANALGESIC AND ANTI-THROMBOTIC ACITIVITIES NICOX S.A. (FR) 1995-11-16 WO disclosed
EP-0540544-B1 BENZOIC ACID SUBSTITUTED DERIVATIVES HAVING CARDIOVASCULAR ACTIVITY ITALFARMACO SPA (IT) 1995-02-15 EP disclosed
US-5366992-A IN MIXTURE WITH AN EXCIPIENT ITALFARMACO S.P.A. (IT) 1994-11-22 US disclosed
EP-0540544-A1 BENZOIC ACID SUBSTITUTED DERIVATIVES HAVING CARDIOVASCULAR ACTIVITY. ITALFARMACO SPA (IT) 1993-05-12 EP disclosed
WO-1992001668-A1 BENZOIC ACID SUBSTITUTED DERIVATIVES HAVING CARDIOVASCULAR ACTIVITY ITALFARMACO S.P.A. (IT) 1992-02-06 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-20040082652-A1 Nitric ester derivatives and their use in treating gastrointestinal tumors NOS1, PTGER1, NOS3 PTGS2 62/4885HCRTR1 495/4885ALDH1A1 711/4885
US-20050101661-A1 Use of nitroderivatives in urinary incontinence NR0B1, NOX1, AKR1C1 PTGS2 1068/4885HCRTR1 671/4885ALDH1A1 321/4885

“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.