SCHEMBL3116579

SCHEMBL3116579

CC(C)C[C@H](CNC(=O)OCOC(=O)c1ccccc1CO[N+](=O)[O-])CC(=O)O

nearest known ligand 0.37

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.37
KDM4E B2RXH2 1/20 0.37
HSD17B10 Q99714 1/20 0.37
CTSL P07711 8/20 0.36
CTSB P07858 6/20 0.36
SLC18A2 Q05940 1/20 0.35
EGLN2 Q96KS0 1/20 0.35
EGLN1 Q9GZT9 1/20 0.35
KCNA5 P22460 2/20 0.34
PTGS2 P35354 1/20 0.33
TSHR P16473 1/20 0.32

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
SCHEMBL13016815 1.00 ALDH1A1 (0.37) ALDH1A1KDM4EHSD17B10CTSLCTSB
SCHEMBL13016806 0.85 EGLN2 (0.42) ALDH1A1KDM4EHSD17B10EGLN2EGLN1
SCHEMBL3111586 0.85 EGLN2 (0.42) ALDH1A1KDM4EHSD17B10EGLN2EGLN1
SCHEMBL3780107 0.85 CA12 (0.45) ALDH1A1CTSLCTSB
SCHEMBL13016822 0.85 CA12 (0.45) ALDH1A1CTSLCTSB
SCHEMBL13016818 0.83 TMEM97 (0.39) ALDH1A1KDM4ECTSLCTSB
SCHEMBL3104786 0.83 TMEM97 (0.39) ALDH1A1KDM4ECTSLCTSB
SCHEMBL27613529 0.82 KCNA5 (0.37) ALDH1A1KDM4EHSD17B10CTSLCTSB
SCHEMBL13016814 0.80 CACNA2D1 (0.40) CTSLCTSBSLC18A2EGLN2EGLN1
SCHEMBL3116572 0.79 ALDH1A1 (0.36) ALDH1A1KDM4EHSD17B10CTSLCTSB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7858665-B2 Drugs for chronic pain NICOX S.A. (FR) 2010-12-28 US claimed
US-20090239832-A1 DRUGS FOR CHRONIC PAIN NICOX SA (FR) 2009-09-24 US claimed
US-20060270608-A1 Drugs for chronic pain NICOX S.A. (FR) 2006-11-30 US claimed
EP-1572627-A1 DRUGS FOR CHRONIC PAIN Nicox S.A. (FR) 2005-09-14 EP claimed
WO-2004054965-A1 DRUGS FOR CHRONIC PAIN NICOX S.A. (FR) 2004-07-01 WO claimed
US-7858665-B2 Drugs for chronic pain NICOX S.A. (FR) 2010-12-28 US disclosed
US-7642289-B2 Drugs for chronic pain NICOX S.A. (FR) 2010-01-05 US disclosed
US-20090239832-A1 DRUGS FOR CHRONIC PAIN NICOX SA (FR) 2009-09-24 US disclosed
US-20060270608-A1 Drugs for chronic pain NICOX S.A. (FR) 2006-11-30 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 (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-20090239832-A1 DRUGS FOR CHRONIC PAIN OPRK1, OPRL1, OPRD1 ALDH1A1 671/4885KDM4E 1944/4885HSD17B10 288/4885
US-20060270608-A1 Drugs for chronic pain OPRK1, OPRL1, OPRD1 ALDH1A1 671/4885KDM4E 1944/4885HSD17B10 288/4885

“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.