SCHEMBL221436

SCHEMBL221436

CCOC(=O)C(OC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)C(=O)OCC

nearest known ligand 0.82

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.71
L3MBTL1 Q9Y468 1/20 0.71
TSHR P16473 2/20 0.60
LMNA P02545 1/20 0.60
MAPT P10636 1/20 0.60
CYP2C9 P11712 1/20 0.60
AKR1C3 P42330 7/20 0.59
AKR1C2 P52895 7/20 0.59
PTGS2 P35354 5/20 0.59
PTGS1 P23219 3/20 0.59
CDC42 P60953 1/20 0.59
RAC1 P63000 1/20 0.59
CYP1A2 P05177 1/20 0.59
SLC22A6 Q4U2R8 1/20 0.59
AKR1C1 Q04828 1/20 0.52
ABCB11 O95342 1/20 0.50

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
SCHEMBL506523 0.90 TDP1 (0.71) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL31619540 0.90 TDP1 (0.71) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL3280876 0.90 TDP1 (0.71) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL10594020 0.85 TDP1 (0.67) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL1122142 0.84 TDP1 (0.74) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL10406806 0.84 TDP1 (0.74) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL9284416 0.83 TDP1 (1.00) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL10407187 0.82 TDP1 (0.71) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL9717784 0.81 TDP1 (0.78) TDP1L3MBTL1TSHRLMNAMAPT
SCHEMBL8194894 0.81 TDP1 (0.78) TDP1L3MBTL1TSHRLMNAMAPT

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 9 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-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 TDP1 886/4885L3MBTL1 4657/4885TSHR 3425/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 TDP1 1034/4885L3MBTL1 4410/4885TSHR 3447/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TDP1 886/4885L3MBTL1 4657/4885TSHR 3425/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TDP1 886/4885L3MBTL1 4657/4885TSHR 3425/4885

“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.