SCHEMBL4587248

SCHEMBL4587248

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

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.40
TMEM97 Q5BJF2 9/20 0.38
RAB9A P51151 1/20 0.34
FOLH1 Q04609 2/20 0.33
MEN1 O00255 1/20 0.33
ALDH1A1 P00352 1/20 0.33
HPGD P15428 1/20 0.33
KMT2A Q03164 1/20 0.33
ITGAL P20701 1/20 0.33
CAPN1 P07384 1/20 0.33
CAPN2 P17655 1/20 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
SCHEMBL4589195 0.86 TSHR (0.40) HTTTMEM97FOLH1KMT2A
SCHEMBL4589075 0.80 TSHR (0.37) HTTFOLH1ALDH1A1KMT2A
SCHEMBL4587681 0.79 FOLH1 (0.39) HTTFOLH1ALDH1A1KMT2A
SCHEMBL4587660 0.76 TMEM97 (0.41) TMEM97
SCHEMBL4587668 0.76 TMEM97 (0.41) TMEM97
SCHEMBL4586363 0.75 TMEM97 (0.41) TMEM97
SCHEMBL4586341 0.75 TMEM97 (0.41) TMEM97
SCHEMBL4589192 0.74 TMEM97 (0.39) TMEM97
SCHEMBL4588022 0.70 TACR1 (0.35)
SCHEMBL4588018 0.70 TACR1 (0.35)

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 1 patent. 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

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 HTT 4358/4885TMEM97 3841/4885RAB9A 4505/4885

“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.