SCHEMBL4587768

SCHEMBL4587768

CC(=O)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]

nearest known ligand 0.39

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
NOD1 Q9Y239 11/20 0.39
PTGS1 P23219 2/20 0.35
PTGS2 P35354 2/20 0.35
ALB P02768 2/20 0.31
TLR2 O60603 1/20 0.30
FOLH1 Q04609 1/20 0.30
TGM2 P21980 1/20 0.30

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
SCHEMBL4588699 1.00 NOD1 (0.39) NOD1PTGS1PTGS2ALBTLR2
SCHEMBL4588742 0.97 NOD1 (0.39) NOD1PTGS1PTGS2
SCHEMBL4587325 0.97 NOD1 (0.39) NOD1PTGS1PTGS2
SCHEMBL4586370 0.93 NOD1 (0.43) NOD1PTGS1PTGS2FOLH1
SCHEMBL4587729 0.93 NOD1 (0.43) NOD1PTGS1PTGS2FOLH1
SCHEMBL4587653 0.90 NOD1 (0.42) NOD1PTGS1PTGS2FOLH1
SCHEMBL4587282 0.90 NOD1 (0.42) NOD1PTGS1PTGS2FOLH1
SCHEMBL4603752 0.89 NOD1 (0.41) NOD1PTGS1TLR2
SCHEMBL4587984 0.89 NOD1 (0.41) NOD1PTGS1TLR2
SCHEMBL4589496 0.85 PTGS1 (0.36) PTGS1PTGS2

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-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-11-20 US claimed
EP-1692107-A4 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-10-29 EP claimed
EP-1692107-A2 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2006-08-23 EP claimed
WO-2005060603-A2 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2005-07-07 WO claimed
US-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-11-20 US disclosed
EP-1692107-A4 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-10-29 EP disclosed
EP-1692107-A2 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2006-08-23 EP disclosed
WO-2005060603-A2 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2005-07-07 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 (1 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-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use PC, PDK1, NOS3 NOD1 767/4885PTGS1 83/4885PTGS2 177/4885

“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.