SCHEMBL218494

SCHEMBL218494

COc1ccc2cc([C@](C)(CCN(C)C(=O)Cc3ccc(CO[N+](=O)[O-])cc3)C(=O)O)ccc2c1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
LTB4R Q15722 6/20 0.39
LTB4R2 Q9NPC1 6/20 0.39
SIGMAR1 Q99720 2/20 0.38
PTGS1 P23219 1/20 0.38
AKR1C3 P42330 1/20 0.38
AKR1C2 P52895 1/20 0.38
HDAC1 Q13547 1/20 0.34
HDAC2 Q92769 1/20 0.34
ALOX5 P09917 2/20 0.34
CCR9 P51686 1/20 0.34
KDM4E B2RXH2 1/20 0.34
ALDH1A1 P00352 1/20 0.34
HPGD P15428 1/20 0.34
HSD17B10 Q99714 1/20 0.34

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
SCHEMBL220098 0.89 TDP1 (0.40) PTGS1AKR1C3AKR1C2KDM4EALDH1A1
SCHEMBL218530 0.79 PTGS1 (0.34) PTGS1AKR1C3AKR1C2CCR9KDM4E
SCHEMBL221208 0.78 BCHE (0.37) PTGS1AKR1C3AKR1C2KDM4EALDH1A1
SCHEMBL218495 0.76 AKR1C3 (0.46) LTB4RLTB4R2SIGMAR1PTGS1AKR1C3
SCHEMBL27816060 0.76 KDM4E (0.40) LTB4RPTGS1AKR1C3AKR1C2CCR9
SCHEMBL1396028 0.76 KDM4E (0.40) LTB4RPTGS1AKR1C3AKR1C2CCR9
SCHEMBL220497 0.74 PPARA (0.41) PTGS1AKR1C3AKR1C2KDM4EALDH1A1
SCHEMBL220495 0.74 PPARA (0.41) PTGS1AKR1C3AKR1C2KDM4EALDH1A1
SCHEMBL220531 0.74 TMEM97 (0.46) KDM4EALDH1A1
SCHEMBL220529 0.74 TMEM97 (0.46) KDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8088762-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-01-03 US claimed
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-06-03 US claimed
US-8304409-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-11-06 US disclosed
US-8088762-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-01-03 US disclosed
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NICOX S.A. (IT) 2011-04-28 US disclosed
US-7883714-B2 (2R)-2,3-bis(nitrooxy)propyl(2S)-2(6-methoxy(2-naphthyl)propanoate, used for treating inflammation, pain and fever; gastrointestinal disorders; wound healing agents; preventing gastrointestinal, renal and/or respiratory toxicities; side effect reduction; kits NICOX S.A. (FR) 2011-02-08 US disclosed
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-06-03 US disclosed
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-04-15 US disclosed
US-20100093708-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-04-15 US disclosed
US-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 US 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 (4 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-20100093708-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 LTB4R 48/4885LTB4R2 49/4885SIGMAR1 558/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 LTB4R 33/4885LTB4R2 28/4885SIGMAR1 817/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 LTB4R 48/4885LTB4R2 49/4885SIGMAR1 558/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 LTB4R 48/4885LTB4R2 49/4885SIGMAR1 558/4885

“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.