SCHEMBL1460765

SCHEMBL1460765

O=C(N(Cc1ccccc1)C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
AGER Q15109 3/20 0.43
MTNR1A P48039 1/20 0.43
OPRM1 P35372 7/20 0.42
DCUN1D1 Q96GG9 5/20 0.41
CHRM2 P08172 1/20 0.41
CHRM3 P20309 1/20 0.41
UBE2M P61081 3/20 0.39
TMEM97 Q5BJF2 1/20 0.39
CTSD P07339 1/20 0.39
DPP4 P27487 1/20 0.39
DPP9 Q86TI2 1/20 0.39
DPP7 Q9UHL4 1/20 0.39

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
SCHEMBL1460744 0.90 DPP4 (0.48) AGERMTNR1AOPRM1DCUN1D1CHRM2
SCHEMBL1460997 0.86 OPRM1 (0.55) AGERMTNR1AOPRM1DCUN1D1
SCHEMBL1461928 0.85 OPRM1 (0.58) AGERMTNR1AOPRM1TMEM97
SCHEMBL15521608 0.80 DCUN1D1 (0.60) AGERMTNR1AOPRM1DCUN1D1CTSD
SCHEMBL1461003 0.78 SLC6A2 (0.41) OPRM1CHRM2CHRM3CTSD
SCHEMBL6031045 0.77 AGER (0.43) AGERMTNR1AOPRM1DCUN1D1CHRM2
SCHEMBL1461945 0.76 GRIN2B (0.48) DPP4DPP9DPP7
SCHEMBL3885750 0.76 OPRM1 (0.41) AGERMTNR1AOPRM1DCUN1D1CHRM2
SCHEMBL3885752 0.76 OPRM1 (0.41) AGERMTNR1AOPRM1DCUN1D1CHRM2
SCHEMBL5355490 0.75 SLC6A2 (0.44) OPRM1DPP4DPP9DPP7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4644714-B2 2011-03-02 JP claimed
JP-2008524280-A 2008-07-10 JP claimed
EP-1831158-A1 NOVEL CYCLOHEXANE DERIVATIVES F. Hoffmann-Roche AG (CH) 2007-09-12 EP claimed
US-7253282-B2 Hexafluoroisopropanol substituted cyclohexane derivatives HOFFMAN-LA ROCHE INC. (US) 2007-08-07 US claimed
WO-2006066779-A1 NOVEL CYCLOHEXANE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2006-06-29 WO claimed
US-20060135601-A1 Novel hexafluoroisopropanol substituted cyclohexane derivatives HOFFMANN-LA ROCHE INC. 2006-06-22 US claimed
US-7253282-B2 Hexafluoroisopropanol substituted cyclohexane derivatives HOFFMAN-LA ROCHE INC. (US) 2007-08-07 US disclosed
US-20060135601-A1 Novel hexafluoroisopropanol substituted cyclohexane derivatives HOFFMANN-LA ROCHE INC. 2006-06-22 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-20060135601-A1 Novel hexafluoroisopropanol substituted cyclohexane derivatives NR1H3, NR1H2, NR1I2 AGER 2121/4885MTNR1A 677/4885OPRM1 216/4885

“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.