SCHEMBL4594271

SCHEMBL4594271

CC(=O)C(=O)NC(CO[N+](=O)[O-])Cc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CPA1 P15085 3/20 0.43
PIN1 Q13526 1/20 0.43
CTSL P07711 1/20 0.42
NPC1 O15118 1/20 0.41
TP53 P04637 1/20 0.41
RAB9A P51151 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
CYP3A4 P08684 1/20 0.41
MAPK1 P28482 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41

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 1.00 CPA1 (0.43) CPA1PIN1CTSLNPC1TP53
SCHEMBL4588152 0.81 PTGS2 (0.35)
SCHEMBL4587407 0.78 ALDH1A1 (0.42) KMT2A
SCHEMBL23628394 0.70 CTSL (0.50) PIN1CTSLNPC1RAB9ACYP3A4
SCHEMBL12115589 0.70 ACACB (0.60) PIN1CTSLNPC1RAB9ACYP3A4
SCHEMBL596491 0.69 MME (0.59) CPA1
SCHEMBL596493 0.69 MME (0.59) CPA1
SCHEMBL4588667 0.69 EPHX1 (0.53) CPA1
SCHEMBL13192099 0.69 CTSL (0.55) PIN1CTSLNPC1RAB9ACYP3A4
SCHEMBL22321660 0.68 PIN1 (0.51) PIN1CTSLNPC1RAB9ACYP3A4

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 1 patent. 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

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 CPA1 1263/4885PIN1 1234/4885CTSL 3893/4885

“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.