SCHEMBL4587704

SCHEMBL4587704

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

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CA12 O43570 3/20 0.38
CA1 P00915 3/20 0.38
CA2 P00918 3/20 0.38
CA4 P22748 3/20 0.38
CA9 Q16790 3/20 0.38
KIF11 P52732 1/20 0.37
MAPT P10636 4/20 0.36
GAA P10253 1/20 0.34
ALDH1A1 P00352 1/20 0.34
TLR2 O60603 1/20 0.34
CRHBP P24387 1/20 0.33
CRHR2 Q13324 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
SCHEMBL4587718 1.00 CA12 (0.38) CA12CA1CA2CA4CA9
SCHEMBL4588856 0.84 MAPT (0.38) CA12CA1CA2CA4CA9
SCHEMBL4588864 0.84 MAPT (0.38) CA12CA1CA2CA4CA9
SCHEMBL4587404 0.82 LTA4H (0.40)
SCHEMBL4587408 0.77 TSHR (0.36) GAAALDH1A1
SCHEMBL4587514 0.74 MAPT (0.46) CA12CA1CA2CA4CA9
SCHEMBL4586128 0.70 CA12 (0.35) CA12CA1CA2CA4CA9
SCHEMBL8957335 0.68 SMN1; SMN2 (0.58) CA12CA1CA2CA4CA9
SCHEMBL21301764 0.68 MAPT (0.56) MAPTGAAALDH1A1CRHBPCRHR2
SCHEMBL4587156 0.67 CA12 (0.44) CA12CA1CA2CA4CA9

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 CA12 3074/4885CA1 2391/4885CA2 1505/4885

“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.