SCHEMBL9944936

SCHEMBL9944936

CNc1cc(NCc2nccn2C)c(C(=O)N[C@H]2CC[C@H](C)CC2)cc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PTGES O14684 1/20 0.41
ALDH1A1 P00352 2/20 0.37
CNR2 P34972 12/20 0.37
LMNA P02545 1/20 0.37
GAA P10253 1/20 0.37
MAPT P10636 1/20 0.37
HTT P42858 1/20 0.37
KMT2A Q03164 1/20 0.37
CNR1 P21554 5/20 0.36
CD38 P28907 1/20 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
SCHEMBL9944937 0.85 PTGES (0.43) PTGESCNR2CNR1CD38
SCHEMBL9944896 0.84 PTGES (0.41) PTGESALDH1A1CNR2LMNAGAA
SCHEMBL9944895 0.80 ALDH1A1 (0.42) ALDH1A1CNR2LMNAMAPTKMT2A
SCHEMBL14211288 0.77 CNR2 (0.38) PTGESALDH1A1CNR2CNR1
SCHEMBL9946585 0.76 PTGES (0.53) PTGESCD38
SCHEMBL9947006 0.76 PTGES (0.53) PTGESCD38
SCHEMBL9944747 0.75 ALDH1A1 (0.53) ALDH1A1MAPTHTT
SCHEMBL9945003 0.75 ALDH1A1 (0.53) ALDH1A1MAPTHTT
SCHEMBL9944736 0.75 ALDH1A1 (0.47) ALDH1A1CNR2CNR1
SCHEMBL9944941 0.75 ALDH1A1 (0.35) ALDH1A1CNR2CNR1CD38

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-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES PTGES 3/4885ALDH1A1 126/4885CNR2 142/4885

“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.