SCHEMBL3028558

SCHEMBL3028558

O=C(O)C1(c2ccccc2)CCC(OCC2CC2)(c2cccc(C3CC3)c2)CC1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
AKR1C1 Q04828 1/20 0.40
SIGMAR1 Q99720 5/20 0.38
HSD11B1 P28845 1/20 0.37
NR1H4 Q96RI1 5/20 0.37
FABP1 P07148 1/20 0.37
FABP4 P15090 1/20 0.37
HSD17B13 Q7Z5P4 1/20 0.37
SLC6A4 P31645 1/20 0.35
OPRM1 P35372 1/20 0.35
PPARG P37231 1/20 0.35
IDO1 P14902 1/20 0.35
CYP3A4 P08684 1/20 0.35

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
SCHEMBL3008631 0.85 AKR1C1 (0.41) AKR1C1SLC6A4OPRM1
SCHEMBL3015832 0.80 AKR1C1 (0.43) AKR1C1
SCHEMBL3018758 0.80 AKR1C1 (0.43) AKR1C1HSD11B1CYP3A4
SCHEMBL3013540 0.79 AKR1C1 (0.42) AKR1C1HSD11B1CYP3A4
SCHEMBL3013597 0.78 ACACB (0.39) AKR1C1NR1H4FABP1FABP4HSD17B13
SCHEMBL3013594 0.78 ACACB (0.39) AKR1C1NR1H4FABP1FABP4HSD17B13
SCHEMBL3013591 0.78 ACACB (0.39) AKR1C1NR1H4FABP1FABP4HSD17B13
SCHEMBL3018711 0.77 APP (0.44) AKR1C1NR1H4CYP3A4
SCHEMBL13213338 0.75 AKR1C1 (0.49) AKR1C1SLC6A4OPRM1
SCHEMBL13213339 0.75 AKR1C1 (0.49) AKR1C1SLC6A4OPRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2164825-B1 DI(HETERO)ARYLCYCLOHEXANE DERIVATIVES, THEIR PREPARATION, THEIR USE AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM SANOFI SA (FR) 2014-04-30 EP disclosed
EP-2164825-B1 DI(HETERO)ARYLCYCLOHEXANE DERIVATIVES, THEIR PREPARATION, THEIR USE AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM SANOFI SA (FR) 2014-04-30 EP disclosed
US-8076324-B2 Di(hetero)arylcyclohexane derivatives, their preparation, their use and pharmaceutical compositions comprising them SANOFI-AVENTIS (FR) 2011-12-13 US disclosed
US-8076324-B2 Di(hetero)arylcyclohexane derivatives, their preparation, their use and pharmaceutical compositions comprising them SANOFI-AVENTIS (FR) 2011-12-13 US disclosed
US-8076324-B2 Di(hetero)arylcyclohexane derivatives, their preparation, their use and pharmaceutical compositions comprising them SANOFI-AVENTIS (FR) 2011-12-13 US disclosed
US-20100204206-A1 Di(hetero)arylcyclohexane derivatives, their preparation, their use and pharmaceutical compositions comprising them SANOFI-AVENTIS (FR) 2010-08-12 US disclosed
US-20100204206-A1 Di(hetero)arylcyclohexane derivatives, their preparation, their use and pharmaceutical compositions comprising them SANOFI-AVENTIS (FR) 2010-08-12 US disclosed
US-20100204206-A1 Di(hetero)arylcyclohexane derivatives, their preparation, their use and pharmaceutical compositions comprising them SANOFI-AVENTIS (FR) 2010-08-12 US disclosed
EP-2164825-A1 DI(HETERO)ARYLCYCLOHEXANE DERIVATIVES, THEIR PREPARATION, THEIR USE AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM Sanofi-Aventis (FR) 2010-03-24 EP disclosed
WO-2008148468-A1 DI(HETERO)ARYLCYCLOHEXANE DERIVATIVES, THEIR PREPARATION, THEIR USE AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM SANOFI-AVENTIS (FR) 2008-12-11 WO disclosed
WO-2008148468-A1 DI(HETERO)ARYLCYCLOHEXANE DERIVATIVES, THEIR PREPARATION, THEIR USE AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM SANOFI-AVENTIS (FR) 2008-12-11 WO 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-20100204206-A1 Di(hetero)arylcyclohexane derivatives, their preparation, their use and pharmaceutical compositions comprising them ATP2A1, ATP2A2, RYR2 AKR1C1 338/4885SIGMAR1 1932/4885HSD11B1 987/4885

“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.