SCHEMBL13105635

SCHEMBL13105635

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

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ TMEM97 Q5BJF2 7/20 0.38
▸ CA12 O43570 3/20 0.35
▸ CA1 P00915 3/20 0.35
▸ CA2 P00918 3/20 0.35
▸ CA9 Q16790 3/20 0.35
▸ CA4 P22748 1/20 0.35
▸ DPP8 Q6V1X1 1/20 0.34
▸ DPP9 Q86TI2 1/20 0.34
▸ MTNR1A P48039 1/20 0.34
▸ MTNR1B P49286 1/20 0.34
▸ ROCK2 O75116 2/20 0.33
▸ ROCK1 Q13464 2/20 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
SCHEMBL13105641 0.90 TMEM97 (0.38) TMEM97CA12CA1CA2CA9
SCHEMBL13120725 0.84 MTNR1A (0.35) CA12CA1CA2CA9DPP8
SCHEMBL13105631 0.81 ALOX5 (0.43) TMEM97CA12CA1CA2CA9
SCHEMBL13396434 0.81 MTNR1A (0.36) MTNR1AMTNR1B
SCHEMBL13396392 0.80 MTNR1A (0.38) MTNR1AMTNR1B
SCHEMBL13120730 0.74 NPY4R (0.37) DPP8MTNR1AMTNR1B
SCHEMBL13396417 0.73 ACHE (0.40) —
SCHEMBL13396512 0.73 ACHE (0.40) —
SCHEMBL13396500 0.71 PTGS1 (0.39) —
SCHEMBL13396478 0.70 PTGS1 (0.40) —

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 443/4885CA12 1300/4885CA1 1437/4885
US-20070161576-A1 Drugs for chronic pains OPRD1, OPRL1, OPRK1 TMEM97 1085/4885CA12 2157/4885CA1 1121/4885

“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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