SCHEMBL13105641

SCHEMBL13105641

N=C(N)NCCCC(N)C(=O)Oc1cccc(CO[N+](=O)[O-])c1

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ TMEM97 Q5BJF2 6/20 0.38
▸ NPY4R P50391 6/20 0.36
▸ NPY1R P25929 4/20 0.36
▸ NPY2R P49146 3/20 0.34
▸ NPY5R Q15761 3/20 0.34
▸ DPP8 Q6V1X1 1/20 0.34
▸ DPP9 Q86TI2 1/20 0.34
▸ CA12 O43570 1/20 0.33
▸ CA1 P00915 1/20 0.33
▸ CA2 P00918 1/20 0.33
▸ CA4 P22748 1/20 0.33
▸ CA9 Q16790 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
SCHEMBL13396434 0.90 MTNR1A (0.36) NPY4RNPY1R
SCHEMBL13105635 0.90 TMEM97 (0.38) TMEM97DPP8DPP9CA12CA1
SCHEMBL13396392 0.90 MTNR1A (0.38) —
SCHEMBL13120730 0.84 NPY4R (0.37) NPY4RNPY1RNPY2RNPY5RDPP8
SCHEMBL13105631 0.81 ALOX5 (0.43) TMEM97CA12CA1CA2CA4
SCHEMBL13396412 0.80 NPY4R (0.37) NPY4RNPY1RNPY2RNPY5RDPP8
SCHEMBL13396398 0.79 NPY4R (0.37) NPY4RNPY1RNPY2RNPY5RDPP8
SCHEMBL13416874 0.78 MTNR1A (0.37) NPY4RNPY1R
SCHEMBL7780233 0.78 NPY4R (0.40) NPY4RNPY1RNPY2RNPY5RDPP8
SCHEMBL7780232 0.78 NPY4R (0.40) NPY4RNPY1RNPY2RNPY5RDPP8

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7812039-B2 analgesic drug for treating neuropathic pain is selected from gabapentine, norvaline, pregabaline, (S)3-isobutylGABA, arginine, thiocitrulline, agmantine, vigabatrin etc. and a NO donar drugs belonging to the classes of aspirin, ibuprofen, paracetamol, naproxen, diclofenac or flurbiprofen NICOX S.A. (FR) 2010-10-12 — — US disclosed
US-7696230-B2 Drugs for chronic pains NICOX S.A. (FR) 2010-04-13 — — US disclosed
US-20080113950-A1 Drugs for chronic pains NICOX S.A. 2008-05-15 — — US disclosed
US-20070161576-A1 Drugs for chronic pains NICOX S.A. 2007-07-12 — — US disclosed
US-7199141-B2 Drugs for chronic pains NICOX S.A. (FR) 2007-04-03 — — 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 (2 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-20080113950-A1 Drugs for chronic pains OPRD1, OPRL1, OPRK1 TMEM97 443/4885NPY4R 1505/4885NPY1R 699/4885
US-20070161576-A1 Drugs for chronic pains OPRD1, OPRL1, OPRK1 TMEM97 1085/4885NPY4R 1207/4885NPY1R 500/4885

“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.

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