SCHEMBL218396

SCHEMBL218396

COc1ccc2cc([C@](C)(CC(=O)N(C)CC(=O)OCCCO)C(=O)O)ccc2c1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PPARG P37231 1/20 0.41
KDM4E B2RXH2 2/20 0.36
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
ALDH1A1 P00352 2/20 0.34
CYP1A2 P05177 1/20 0.34
HPGD P15428 1/20 0.34
CYP2C19 P33261 1/20 0.34
HSD17B10 Q99714 1/20 0.34
PTGS1 P23219 1/20 0.34
AKR1C3 P42330 1/20 0.34
AKR1C2 P52895 1/20 0.34
PPARA Q07869 2/20 0.34
BCHE P06276 2/20 0.33
ACHE P22303 2/20 0.33
CCR9 P51686 1/20 0.32
POLB P06746 1/20 0.32

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
SCHEMBL220111 0.94 PPARG (0.40) PPARGKDM4EMEN1KMT2AALDH1A1
SCHEMBL220332 0.87 PPARG (0.37) PPARGKDM4EMEN1KMT2ABCHE
SCHEMBL219070 0.86 KDM4E (0.40) KDM4EALDH1A1CYP1A2HPGDCYP2C19
SCHEMBL219247 0.85 PPARG (0.36) PPARGKDM4EMEN1KMT2AALDH1A1
SCHEMBL5152789 0.81 AKR1C3 (0.41) KDM4EALDH1A1CYP1A2HPGDCYP2C19
SCHEMBL221208 0.76 BCHE (0.37) PPARGKDM4EALDH1A1PTGS1AKR1C3
SCHEMBL5151705 0.76 PTGS2 (0.39) KDM4EALDH1A1CYP1A2HPGDCYP2C19
SCHEMBL5154735 0.76 AKR1C3 (0.36) PPARGKDM4EALDH1A1CYP1A2HPGD
SCHEMBL218530 0.75 PTGS1 (0.34) KDM4EALDH1A1CYP1A2HPGDCYP2C19
SCHEMBL217667 0.75 AKR1C3 (0.43) KDM4EALDH1A1CYP1A2HPGDCYP2C19

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 8 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-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 PPARG 2102/4885KDM4E 4390/4885MEN1 3352/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 PPARG 958/4885KDM4E 4443/4885MEN1 3743/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PPARG 2102/4885KDM4E 4390/4885MEN1 3352/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PPARG 2102/4885KDM4E 4390/4885MEN1 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.