SCHEMBL4587408

SCHEMBL4587408

COC(=O)[C@H](CSCC(=O)C(=O)OCCOc1ccc(OCCO[N+](=O)[O-])cc1)NC(=O)NCCCC(=O)O

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.36
KMT2A Q03164 1/20 0.34
POLB P06746 1/20 0.34
FOLH1 Q04609 4/20 0.34
BMP1 P13497 2/20 0.33
GAA P10253 1/20 0.33
ALDH1A1 P00352 1/20 0.33
HDAC3 O15379 3/20 0.32
HDAC4 P56524 3/20 0.32
HDAC1 Q13547 3/20 0.32
HDAC7 Q8WUI4 3/20 0.32
HDAC2 Q92769 3/20 0.32
HDAC10 Q969S8 3/20 0.32
HDAC11 Q96DB2 3/20 0.32
HDAC8 Q9BY41 3/20 0.32
HDAC6 Q9UBN7 3/20 0.32
HDAC9 Q9UKV0 3/20 0.32
HDAC5 Q9UQL6 3/20 0.32
SIRT5 Q9NXA8 1/20 0.32
PLA2G4B P0C869 1/20 0.32

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
SCHEMBL4587492 0.88 TSHR (0.35) TSHRPOLBFOLH1ALDH1A1
SCHEMBL4587681 0.84 FOLH1 (0.39) TSHRKMT2APOLBFOLH1ALDH1A1
SCHEMBL4588864 0.84 MAPT (0.38) GAA
SCHEMBL4588856 0.84 MAPT (0.38) GAA
SCHEMBL4589075 0.82 TSHR (0.37) TSHRKMT2APOLBFOLH1ALDH1A1
SCHEMBL4589195 0.81 TSHR (0.40) TSHRKMT2APOLBFOLH1BMP1
SCHEMBL4588478 0.81 TSHR (0.32) TSHRPOLBFOLH1ALDH1A1
SCHEMBL4589463 0.81 TSHR (0.37) TSHRPOLBFOLH1ALDH1A1
SCHEMBL4586945 0.81 TSHR (0.32) TSHRPOLBFOLH1ALDH1A1
SCHEMBL4589203 0.80 TSHR (0.33) TSHRPOLBFOLH1ALDH1A1

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 TSHR 1905/4885KMT2A 3995/4885POLB 3153/4885

“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.