SCHEMBL220529

SCHEMBL220529

COc1ccc2cc([C@](C)(CCNC(=O)c3cccc(CO[N+](=O)[O-])c3)C(=O)O)ccc2c1

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 5/20 0.46
ALDH1A1 P00352 2/20 0.45
MEN1 O00255 1/20 0.45
MAPT P10636 1/20 0.45
KMT2A Q03164 1/20 0.45
RAB9A P51151 4/20 0.43
MTNR1B P49286 2/20 0.43
NQO2 P16083 1/20 0.43
MTNR1A P48039 1/20 0.43
ACHE P22303 1/20 0.42
LMNA P02545 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
NPC1 O15118 3/20 0.41
CYP4F2 P78329 1/20 0.41
CYP4A11 Q02928 1/20 0.41
KDM4E B2RXH2 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
SCHEMBL220531 1.00 TMEM97 (0.46) TMEM97ALDH1A1MEN1MAPTKMT2A
SCHEMBL220530 0.77 TMEM97 (0.48) TMEM97ALDH1A1MEN1MAPTKMT2A
SCHEMBL220098 0.76 TDP1 (0.40) ALDH1A1MEN1KMT2AACHEKDM4E
SCHEMBL220018 0.75 SMN1; SMN2 (0.37) ALDH1A1MEN1MAPTKMT2AMTNR1A
SCHEMBL27816060 0.74 KDM4E (0.40) ALDH1A1KDM4E
SCHEMBL1396028 0.74 KDM4E (0.40) ALDH1A1KDM4E
SCHEMBL218494 0.74 LTB4R (0.39) ALDH1A1KDM4E
SCHEMBL220495 0.73 PPARA (0.41) ALDH1A1MAPTKMT2ARAB9ALMNA
SCHEMBL220497 0.73 PPARA (0.41) ALDH1A1MAPTKMT2ARAB9ALMNA
SCHEMBL220299 0.72 AKR1C3 (0.43) ALDH1A1MEN1KMT2ALMNAKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 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 TMEM97 2057/4885ALDH1A1 385/4885MEN1 3352/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 TMEM97 3300/4885ALDH1A1 377/4885MEN1 3743/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TMEM97 2057/4885ALDH1A1 385/4885MEN1 3352/4885

“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.