SCHEMBL3780098

SCHEMBL3780098

CC(C)CC(CC(=O)O)[C@H](N)C(=O)OCOC(=O)c1ccc(CO[N+](=O)[O-])cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.47
CA1 P00915 2/20 0.47
CA2 P00918 2/20 0.47
CA4 P22748 2/20 0.47
CA9 Q16790 2/20 0.47
ROCK2 O75116 1/20 0.35
ROCK1 Q13464 1/20 0.35
ALDH1A1 P00352 1/20 0.34
TMEM97 Q5BJF2 2/20 0.33
MAPT P10636 1/20 0.33
PTGS2 P35354 1/20 0.33
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
CTSL P07711 5/20 0.32
CTSB P07858 5/20 0.32
KCNJ1 P48048 1/20 0.32
KCNH2 Q12809 1/20 0.32
HTT P42858 1/20 0.31
ADRB2 P07550 1/20 0.31
ADRB1 P08588 1/20 0.31

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
SCHEMBL3104766 0.89 ROCK2 (0.38) CA12CA1CA2CA4CA9
SCHEMBL3118583 0.85 CA1 (0.42) CA12CA1CA2CA4CA9
SCHEMBL3116572 0.82 ALDH1A1 (0.36) ALDH1A1PTGS2KMT2ACTSLCTSB
SCHEMBL3780107 0.80 CA12 (0.45) CA12CA1CA2CA4CA9
SCHEMBL13016822 0.80 CA12 (0.45) CA12CA1CA2CA4CA9
SCHEMBL5973429 0.76 KMT2A (0.39) TMEM97PTGS2KMT2ACTSLCTSB
SCHEMBL3122254 0.76 TMEM97 (0.41) ROCK2ROCK1TMEM97PTGS2KMT2A
SCHEMBL13016845 0.74 CA12 (0.45) CA12CA1CA2CA4CA9
SCHEMBL2958012 0.72 CA12 (0.64) CA12CA1CA2CA4CA9
SCHEMBL13016803 0.72 TMEM97 (0.44) CA12CA1CA2CA4CA9

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 2 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 disclosed
US-20090239832-A1 DRUGS FOR CHRONIC PAIN NICOX SA (FR) 2009-09-24 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-20090239832-A1 DRUGS FOR CHRONIC PAIN OPRK1, OPRL1, OPRD1 CA12 3316/4885CA1 1813/4885CA2 860/4885

“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.