SCHEMBL4588022

SCHEMBL4588022

COC(=O)[C@@H](CSCC(=O)C(=O)OCc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NC(C)=O

nearest known ligand 0.38

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 5/20 0.35
GSTP1 P09211 1/20 0.34
GSTM2 P28161 1/20 0.34
CTSL P07711 2/20 0.33
CTSB P07858 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
SCHEMBL4588018 1.00 TACR1 (0.35) TACR1GSTP1GSTM2CTSLCTSB
SCHEMBL4587668 0.86 TMEM97 (0.41) TACR1CTSLCTSB
SCHEMBL4587660 0.86 TMEM97 (0.41) TACR1CTSLCTSB
SCHEMBL4588470 0.86 PPARA (0.42) CTSLCTSB
SCHEMBL4589071 0.83 NOD1 (0.35)
SCHEMBL4589075 0.83 TSHR (0.37) GSTP1GSTM2
SCHEMBL4587674 0.79 LTA4H (0.36) GSTP1GSTM2
SCHEMBL4589195 0.79 TSHR (0.40) GSTP1GSTM2
SCHEMBL4589192 0.79 TMEM97 (0.39) GSTP1GSTM2
SCHEMBL4588333 0.79 ALDH1A1 (0.37)

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 TACR1 1536/4885GSTP1 596/4885GSTM2 1327/4885

“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.