SCHEMBL220609

SCHEMBL220609

COc1ccc2cc(C(C)C(=O)OCC(=O)OCCSCCO)ccc2c1

nearest known ligand 0.58

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.53
L3MBTL1 Q9Y468 1/20 0.53
PTGS2 P35354 6/20 0.52
PTGS1 P23219 2/20 0.50
AKR1C3 P42330 2/20 0.50
AKR1C2 P52895 2/20 0.50
TSHR P16473 2/20 0.50
CDC42 P60953 1/20 0.50
RAC1 P63000 1/20 0.50
CYP1A2 P05177 1/20 0.50
SLC22A6 Q4U2R8 1/20 0.50
LMNA P02545 1/20 0.48
MAPT P10636 1/20 0.48
CYP2C9 P11712 1/20 0.48
ABCB11 O95342 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
SCHEMBL2546992 0.92 PTGS2 (0.60) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL2546993 0.92 PTGS2 (0.60) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL217765 0.89 TDP1 (0.60) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL2604922 0.87 TDP1 (0.64) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL16300323 0.87 TDP1 (0.64) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL2544669 0.86 TDP1 (0.57) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL2547122 0.86 TDP1 (0.57) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL2547852 0.83 PTGS2 (0.60) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL2547854 0.83 PTGS2 (0.60) TDP1L3MBTL1PTGS2PTGS1AKR1C3
SCHEMBL2600812 0.82 TDP1 (0.57) TDP1L3MBTL1PTGS2PTGS1AKR1C3

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 15 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-8222277-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-07-17 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-7754772-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX, S.A. (FR) 2010-07-13 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
EP-1539729-A4 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-02-20 EP disclosed
US-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 US disclosed
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED, INC. (US) 2005-10-06 US disclosed
EP-1539729-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2005-06-15 EP disclosed
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NITROMED, INC. 2004-02-05 US disclosed
WO-2004004648-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2004-01-15 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-20100093708-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TDP1 886/4885L3MBTL1 4657/4885PTGS2 7/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 TDP1 1034/4885L3MBTL1 4410/4885PTGS2 7/4885
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NOS2, NOS1, NOS3 TDP1 786/4885L3MBTL1 4674/4885PTGS2 7/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TDP1 886/4885L3MBTL1 4657/4885PTGS2 7/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TDP1 886/4885L3MBTL1 4657/4885PTGS2 7/4885
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NOS2, NOS1, NOS3 TDP1 886/4885L3MBTL1 4657/4885PTGS2 7/4885

“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.