SCHEMBL4587407

SCHEMBL4587407

CC(=O)C(=O)N[C@H](CO[N+](=O)[O-])c1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.42
PTGS2 P35354 5/20 0.41
PTGS1 P23219 3/20 0.41
GSR P00390 1/20 0.40
LMNA P02545 2/20 0.39
TSHR P16473 2/20 0.39
KDM4E B2RXH2 1/20 0.39
HPGD P15428 1/20 0.39
HSD17B10 Q99714 1/20 0.39
TAS1R3 Q7RTX0 1/20 0.38
TAS1R1 Q7RTX1 1/20 0.38
KMT2A Q03164 1/20 0.37
UTS2R Q9UKP6 2/20 0.36

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
SCHEMBL4586803 0.78 CPA1 (0.43) KMT2A
SCHEMBL4594271 0.78 CPA1 (0.43) KMT2A
SCHEMBL12707520 0.76 LMNA (0.58) ALDH1A1LMNATSHRKDM4EHPGD
SCHEMBL12293909 0.76 LMNA (0.58) ALDH1A1LMNATSHRKDM4EHPGD
SCHEMBL12707522 0.76 LMNA (0.58) ALDH1A1LMNATSHRKDM4EHPGD
SCHEMBL4588152 0.74 PTGS2 (0.35) ALDH1A1PTGS2
SCHEMBL8957372 0.71 GSR (0.50) ALDH1A1PTGS2PTGS1GSRLMNA
SCHEMBL9872237 0.69 GSR (0.47) ALDH1A1PTGS2PTGS1GSRLMNA
SCHEMBL7723790 0.68 TAS1R3 (0.56) ALDH1A1LMNATSHRTAS1R3TAS1R1
SCHEMBL792022 0.68 TAS1R3 (0.56) ALDH1A1LMNATSHRTAS1R3TAS1R1

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 4 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
US-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-11-20 US disclosed
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 ALDH1A1 567/4885PTGS2 177/4885PTGS1 83/4885

“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.