SCHEMBL4587221

SCHEMBL4587221

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

nearest known ligand 0.33

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2C19 P33261 1/20 0.33
HTT P42858 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.32
GSTP1 P09211 1/20 0.31
GSTM2 P28161 1/20 0.31

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
SCHEMBL4587226 1.00 CYP1A2 (0.33) CYP1A2CYP2C9CYP2C19HTTSMN1; SMN2
SCHEMBL4588333 0.90 ALDH1A1 (0.37) CYP1A2CYP2C9CYP2C19HTTSMN1; SMN2
SCHEMBL4588338 0.90 ALDH1A1 (0.37) CYP1A2CYP2C9CYP2C19HTTSMN1; SMN2
SCHEMBL4587822 0.83 MAPT (0.36) CYP1A2CYP2C9CYP2C19HTTSMN1; SMN2
SCHEMBL4587490 0.82 TSHR (0.32)
SCHEMBL4587485 0.82 NOD1 (0.35)
SCHEMBL4587129 0.80 MAPT (0.35) SMN1; SMN2
SCHEMBL4588022 0.78 TACR1 (0.35) GSTP1GSTM2
SCHEMBL4588018 0.78 TACR1 (0.35) GSTP1GSTM2
SCHEMBL4587151 0.76 NOS2 (0.33)

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 CYP1A2 2815/4885CYP2C9 2139/4885CYP2C19 1911/4885

“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.