SCHEMBL5117500

SCHEMBL5117500

COc1ccc(CNC(=O)N2CCC3(CC2)CC(c2cccc(OC)c2)=NO3)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.55
GAA P10253 1/20 0.55
TSHR P16473 2/20 0.48
CYP1A2 P05177 3/20 0.48
CYP3A4 P08684 2/20 0.48
CYP2D6 P10635 2/20 0.48
CYP2C19 P33261 2/20 0.48
LMNA P02545 1/20 0.48
NAMPT P43490 1/20 0.44
HPGD P15428 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
NPC1 O15118 2/20 0.44
PKM P14618 2/20 0.44
GFER P55789 1/20 0.44
MAPT P10636 1/20 0.44
HTT P42858 1/20 0.44
RAB9A P51151 1/20 0.44
KMT2A Q03164 1/20 0.43
RECQL P46063 1/20 0.43
PDGFRB P09619 1/20 0.43

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
SCHEMBL5131413 0.95 PKM (0.50) ALDH1A1GAATSHRCYP1A2CYP3A4
SCHEMBL5127007 0.94 LMNA (0.55) ALDH1A1GAATSHRCYP1A2CYP3A4
SCHEMBL5128772 0.93 PKM (0.50) ALDH1A1GAATSHRCYP1A2CYP2D6
SCHEMBL5011540 0.92 ALDH1A1 (0.47) ALDH1A1GAATSHRCYP1A2CYP3A4
SCHEMBL5123774 0.88 PKM (0.53) ALDH1A1CYP1A2CYP2D6LMNANAMPT
SCHEMBL16175757 0.87 ALDH1A1 (0.53) ALDH1A1GAATSHRCYP1A2CYP3A4
SCHEMBL5124256 0.87 KMT2A (0.51) ALDH1A1GAACYP1A2CYP3A4CYP2D6
SCHEMBL5121940 0.86 NPY5R (0.42) ALDH1A1GAATSHRCYP1A2CYP3A4
SCHEMBL5130656 0.86 CYP2D6 (0.54) ALDH1A1GAATSHRCYP1A2CYP3A4
SCHEMBL5129693 0.85 ALDH1A1 (0.61) ALDH1A1GAATSHRCYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1888596-B1 SUBSTITUTED SPIRO COMPOUNDS AND THEIR USE FOR PRODUCING PAIN-RELIEF MEDICAMENTS GRUENENTHAL GMBH (DE) 2014-10-22 EP claimed
US-8772307-B2 Substituted spiro compounds and their use for producing pain-relief medicaments GRUENENTHAL GMBH (DE) 2014-07-08 US claimed
US-20080269271-A1 Analgesics; antidepressants; neurodegenerative diseases; antiepileptic agents; cognition activators; antitussive agents; incotinence; irritable bowel syndrome; stroke; vision defects; antiinflammatory agents; skin disorders; diarrhea; eating disorders GRUENENTHAL GMBH (DE) 2008-10-30 US claimed
US-20080269271-A1 Analgesics; antidepressants; neurodegenerative diseases; antiepileptic agents; cognition activators; antitussive agents; incotinence; irritable bowel syndrome; stroke; vision defects; antiinflammatory agents; skin disorders; diarrhea; eating disorders GRUENENTHAL GMBH (DE) 2008-10-30 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-20080269271-A1 Analgesics; antidepressants; neurodegenerative diseases; antiepileptic agents; cognition activators; antitussive agents; incotinence; irritable bowel syndrome; stroke; vision defects; antiinflammatory agents; skin disorders; diarrhea; eating disorders INA, SCN1A, SI ALDH1A1 511/4885GAA 1077/4885TSHR 3033/4885

“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.