SCHEMBL3013591

SCHEMBL3013591

O=C(O)[C@]1(c2ccccc2)CC[C@](OCC2CC2)(c2ccnc(-c3ccccc3)c2)CC1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACACB O00763 1/20 0.39
ACACA Q13085 1/20 0.39
AKR1C1 Q04828 1/20 0.37
CYP4F2 P78329 1/20 0.36
CYP4A11 Q02928 1/20 0.36
F11 P03951 1/20 0.36
NR1H4 Q96RI1 5/20 0.35
FABP1 P07148 1/20 0.35
FABP4 P15090 1/20 0.35
HSD17B13 Q7Z5P4 1/20 0.35
VCP P55072 1/20 0.35
ADAM17 P78536 1/20 0.34
PDE4D Q08499 2/20 0.33
KMO O15229 1/20 0.33
CNR1 P21554 1/20 0.33
TET3 O43151 1/20 0.33
KMT2A Q03164 1/20 0.33
FBXL19 Q6PCT2 1/20 0.33
CXXC5 Q7LFL8 1/20 0.33
TET1 Q8NFU7 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
SCHEMBL3013597 1.00 ACACB (0.39) ACACBACACAAKR1C1CYP4F2CYP4A11
SCHEMBL3013594 1.00 ACACB (0.39) ACACBACACAAKR1C1CYP4F2CYP4A11
SCHEMBL3166124 0.88 ACACB (0.35) ACACBACACAF11NR1H4VCP
SCHEMBL3019311 0.83 NR1H4 (0.39) AKR1C1CYP4F2CYP4A11F11NR1H4
SCHEMBL3019314 0.83 NR1H4 (0.39) AKR1C1CYP4F2CYP4A11F11NR1H4
SCHEMBL3019312 0.83 NR1H4 (0.39) AKR1C1CYP4F2CYP4A11F11NR1H4
SCHEMBL3008631 0.79 AKR1C1 (0.41) AKR1C1TET3KMT2AFBXL19CXXC5
SCHEMBL3018151 0.78 ERCC5 (0.38) AKR1C1CYP4F2CYP4A11NR1H4FABP1
SCHEMBL3018150 0.78 ERCC5 (0.38) AKR1C1CYP4F2CYP4A11NR1H4FABP1
SCHEMBL3019262 0.78 ELOVL1 (0.43) AKR1C1KMT2A

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 10 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

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 ACACB 1773/4885ACACA 1554/4885AKR1C1 338/4885

“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.