SCHEMBL96052

SCHEMBL96052

CCCCCCCCCCCCCCC(C)OCC(C)OCCC

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.41
FAAH O00519 5/20 0.38
OPRM1 P35372 1/20 0.37
CNR1 P21554 1/20 0.37
CNR2 P34972 1/20 0.37
USP2 O75604 1/20 0.36
SPHK1 Q9NYA1 2/20 0.35
HTT P42858 1/20 0.35
LMNA P02545 1/20 0.34
DNM1 Q05193 2/20 0.34
ADH1B P00325 1/20 0.33
ADH1C P00326 1/20 0.33
ADH1A P07327 1/20 0.33
ADH4 P08319 1/20 0.33
ADH7 P40394 1/20 0.33
ALDH1A1 P00352 1/20 0.33
EPHX2 P34913 1/20 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
SCHEMBL7778240 0.92 OPRM1 (0.42) FAAHOPRM1CNR1CNR2SPHK1
SCHEMBL28950911 0.92 OPRM1 (0.42) FAAHOPRM1CNR1CNR2SPHK1
SCHEMBL7532069 0.92 OPRM1 (0.42) FAAHOPRM1CNR1CNR2SPHK1
SCHEMBL13500020 0.92 OPRM1 (0.42) FAAHOPRM1CNR1CNR2SPHK1
SCHEMBL7777210 0.92 OPRM1 (0.42) FAAHOPRM1CNR1CNR2SPHK1
SCHEMBL17253408 0.92 OPRM1 (0.42) FAAHOPRM1CNR1CNR2SPHK1
SCHEMBL11234095 0.89 OPRM1 (0.44) TDP1FAAHOPRM1CNR1CNR2
SCHEMBL3039218 0.83 DNM1 (0.48) FAAHOPRM1CNR1CNR2SPHK1
SCHEMBL11673316 0.83 DNM1 (0.48) FAAHOPRM1CNR1CNR2SPHK1
SCHEMBL4022359 0.83 DNM1 (0.48) FAAHOPRM1CNR1CNR2SPHK1

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
US-20170008922-A1 BRANCHED CHAIN-CONTAINING AROMATIC COMPOUND AJINOMOTO CO., INC. (JP) 2017-01-12 US disclosed
US-9499579-B2 Branched chain-containing aromatic compound AJINOMOTO CO., INC. (JP) 2016-11-22 US disclosed
US-8546534-B2 Branched chain-containing aromatic compound AJINOMOTO CO., INC. (JP) 2013-10-01 US disclosed
US-20120059149-A1 BRANCHED CHAIN-CONTAINING AROMATIC COMPOUND AJINOMOTO CO. INC. (JP) 2012-03-08 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-20120059149-A1 BRANCHED CHAIN-CONTAINING AROMATIC COMPOUND VIP, BCAT2, IAPP TDP1 4323/4885FAAH 3339/4885OPRM1 3849/4885
US-20170008922-A1 BRANCHED CHAIN-CONTAINING AROMATIC COMPOUND VIP, IAPP, BCAT1 TDP1 4224/4885FAAH 2765/4885OPRM1 4125/4885

“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.