SCHEMBL4587681

SCHEMBL4587681

COC(=O)[C@H](CSCC(=O)C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)NC(=O)NCCCC(=O)O

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
FOLH1 Q04609 7/20 0.39
HTT P42858 1/20 0.39
TSHR P16473 1/20 0.39
POLB P06746 1/20 0.38
GSTP1 P09211 1/20 0.35
GSTM2 P28161 1/20 0.35
CA12 O43570 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA4 P22748 1/20 0.35
CA9 Q16790 1/20 0.35
ATM Q13315 2/20 0.35
ALDH1A1 P00352 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.34
KMT2A Q03164 1/20 0.34
CTSL P07711 1/20 0.34
CTSB P07858 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
SCHEMBL4589075 0.94 TSHR (0.37) FOLH1HTTTSHRPOLBGSTP1
SCHEMBL4589195 0.93 TSHR (0.40) FOLH1HTTTSHRPOLBGSTP1
SCHEMBL4587492 0.85 TSHR (0.35) FOLH1TSHRPOLBALDH1A1
SCHEMBL4587408 0.84 TSHR (0.36) FOLH1TSHRPOLBALDH1A1KMT2A
SCHEMBL4588478 0.84 TSHR (0.32) FOLH1TSHRPOLBALDH1A1
SCHEMBL4586945 0.83 TSHR (0.32) FOLH1TSHRPOLBALDH1A1
SCHEMBL4589203 0.83 TSHR (0.33) FOLH1TSHRPOLBALDH1A1
SCHEMBL4587490 0.83 TSHR (0.32) TSHRPOLB
SCHEMBL4586518 0.83 TSHR (0.32) TSHRPOLB
SCHEMBL4587564 0.82 TSHR (0.31) FOLH1TSHRPOLB

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 FOLH1 2571/4885HTT 4358/4885TSHR 1905/4885

“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.