SCHEMBL3116572

SCHEMBL3116572

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

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.36
KDM4E B2RXH2 2/20 0.36
HSD17B10 Q99714 1/20 0.36
TSHR P16473 2/20 0.36
PTGS2 P35354 3/20 0.34
CTSL P07711 7/20 0.32
CTSB P07858 6/20 0.32
KMT2A Q03164 1/20 0.31
RAB9A P51151 1/20 0.31
PTGS1 P23219 1/20 0.31
HPGD P15428 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30
L3MBTL1 Q9Y468 1/20 0.30

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
SCHEMBL3111580 0.86 PTGS2 (0.33) ALDH1A1KDM4EHSD17B10TSHRPTGS2
SCHEMBL3780098 0.82 CA12 (0.47) ALDH1A1PTGS2CTSLCTSBKMT2A
SCHEMBL3104766 0.81 ROCK2 (0.38) ALDH1A1PTGS2RAB9APTGS1SMN1; SMN2
SCHEMBL3116579 0.79 ALDH1A1 (0.37) ALDH1A1KDM4EHSD17B10TSHRPTGS2
SCHEMBL13016815 0.79 ALDH1A1 (0.37) ALDH1A1KDM4EHSD17B10TSHRPTGS2
SCHEMBL5973429 0.73 KMT2A (0.39) PTGS2CTSLCTSBKMT2APTGS1
SCHEMBL3811407 0.72 CACNA2D1 (0.40)
SCHEMBL3118583 0.71 CA1 (0.42) PTGS2CTSLCTSBKMT2ARAB9A
SCHEMBL3111586 0.71 EGLN2 (0.42) ALDH1A1KDM4EHSD17B10RAB9AHPGD
SCHEMBL13016806 0.71 EGLN2 (0.42) ALDH1A1KDM4EHSD17B10RAB9AHPGD

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.