SCHEMBL4586341

SCHEMBL4586341

N[C@@H](CSCC(=O)C(=O)OCc1cccc(CO[N+](=O)[O-])c1)C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 3/20 0.41
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA4 P22748 1/20 0.37
CA9 Q16790 1/20 0.37
KIF11 P52732 4/20 0.36
SLC7A5 Q01650 2/20 0.36
GRM8 O00222 1/20 0.36
GRM6 O15303 1/20 0.36
GRM4 Q14833 1/20 0.36
KMO O15229 1/20 0.36
GRIA2 P42262 1/20 0.35
IDO1 P14902 1/20 0.34

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
SCHEMBL4586363 1.00 TMEM97 (0.41) TMEM97CA12CA1CA2CA4
SCHEMBL4588707 0.93 CA12 (0.37) TMEM97CA12CA1CA2CA4
SCHEMBL4587156 0.91 CA12 (0.44) TMEM97CA12CA1CA2CA4
SCHEMBL4589192 0.83 TMEM97 (0.39) TMEM97SLC7A5GRM8GRM6GRM4
SCHEMBL4587668 0.83 TMEM97 (0.41) TMEM97
SCHEMBL4587660 0.83 TMEM97 (0.41) TMEM97
SCHEMBL4589071 0.76 NOD1 (0.35)
SCHEMBL4587674 0.76 LTA4H (0.36) CA12CA1CA2CA4CA9
SCHEMBL4587248 0.75 HTT (0.40) TMEM97
SCHEMBL4585976 0.74 TMEM97 (0.46) TMEM97CA12CA1CA2CA4

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 5 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

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 TMEM97 3841/4885CA12 3074/4885CA1 2391/4885

“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.