SCHEMBL4586012

SCHEMBL4586012

COC(=O)[C@H](CSCC(=O)C(=O)NCCOCCO[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O

nearest known ligand 0.38

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
NOD1 Q9Y239 11/20 0.38
GLO1 Q04760 1/20 0.35
PTGS1 P23219 1/20 0.34
GSTK1 Q9Y2Q3 1/20 0.34
GLP1R P43220 5/20 0.33
FOLH1 Q04609 2/20 0.33

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
SCHEMBL4589462 0.91 NOD1 (0.41) NOD1GLO1PTGS1GSTK1FOLH1
SCHEMBL4588053 0.83 GLO1 (0.35) NOD1GLO1PTGS1GSTK1FOLH1
SCHEMBL4588456 0.82 FOLH1 (0.37) NOD1GLO1PTGS1GSTK1FOLH1
SCHEMBL4587488 0.81 NOD1 (0.42) NOD1GLO1PTGS1GSTK1FOLH1
SCHEMBL4586374 0.81 TLR2 (0.32)
SCHEMBL4586014 0.80 TSHR (0.35)
SCHEMBL4586937 0.79 NOD1 (0.36) NOD1GLO1PTGS1GSTK1FOLH1
SCHEMBL4588442 0.79 MAPT (0.35)
SCHEMBL4587404 0.78 LTA4H (0.40) NOD1GLO1
SCHEMBL4586511 0.78 NOD1 (0.35) NOD1GLO1PTGS1GSTK1FOLH1

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 2 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
US-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-11-20 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 (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 767/4885GLO1 245/4885PTGS1 83/4885

“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.