SCHEMBL176680

SCHEMBL176680

O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1nn(C2CCCCC2)c2c1CCCC[C@@H]2Cc1ccc(F)cc1

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 3/20 0.43
CNR2 P34972 1/20 0.43
GUCY1B2 O75343 1/20 0.36
GUCY1A2 P33402 1/20 0.36
GUCY1A1 Q02108 1/20 0.36
GUCY1B1 Q02153 1/20 0.36
VIPR2 P41587 1/20 0.36
NAMPT P43490 1/20 0.35
RORC P51449 1/20 0.35
DHODH Q02127 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
SCHEMBL176682 1.00 CNR1 (0.43) CNR1CNR2GUCY1B2GUCY1A2GUCY1A1
SCHEMBL176725 0.92 CNR1 (0.44) CNR1CNR2GUCY1B2GUCY1A2GUCY1A1
SCHEMBL177037 0.92 CNR1 (0.44) CNR1CNR2GUCY1B2GUCY1A2GUCY1A1
SCHEMBL300546 0.87 VIPR2 (0.36) CNR1CNR2VIPR2RORC
SCHEMBL176827 0.85 CNR2 (0.58) CNR1CNR2DHODH
SCHEMBL176414 0.83 NPC1 (0.44) CNR1CNR2
SCHEMBL176941 0.83 NPC1 (0.41) CNR1CNR2
SCHEMBL176833 0.82 POLB (0.43) CNR1CNR2
SCHEMBL176568 0.80 CNR2 (0.58) CNR1CNR2DHODH
SCHEMBL176706 0.80 THRB (0.47)

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
US-8378117-B2 1-(4-fluoro-phenyl)-8-(4-methyl-benzyl)-1,4,5,6,7,8-hexahydro-cycloheptapyrazole-3-carboxylic acid (1,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amide; antidepressant, anxiolytic; nervous system disorders, metabolic disorders, obesity JANSSEN PHARMACEUTICA N.V. (BE) 2013-02-19 US disclosed
US-8378096-B2 Hexahydro-cycloheptapyrazole cannabinoid modulators JANSSEN PHARMACEUTICA N.V. (BE) 2013-02-19 US disclosed
US-8378096-B2 Hexahydro-cycloheptapyrazole cannabinoid modulators JANSSEN PHARMACEUTICA N.V. (BE) 2013-02-19 US disclosed
US-8378117-B2 1-(4-fluoro-phenyl)-8-(4-methyl-benzyl)-1,4,5,6,7,8-hexahydro-cycloheptapyrazole-3-carboxylic acid (1,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amide; antidepressant, anxiolytic; nervous system disorders, metabolic disorders, obesity JANSSEN PHARMACEUTICA N.V. (BE) 2013-02-19 US disclosed
EP-1937259-B1 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2011-11-23 EP disclosed
US-20090197886-A1 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2009-08-06 US disclosed
US-20090197886-A1 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2009-08-06 US disclosed
US-20080070968-A1 Hexahydro-Cycloheptapyrazole Cannabinoid Modulators JANSSEN PHARMACEUTICA N.V. (BE) 2008-03-20 US disclosed
US-20080070968-A1 Hexahydro-Cycloheptapyrazole Cannabinoid Modulators JANSSEN PHARMACEUTICA N.V. (BE) 2008-03-20 US disclosed
US-20070123578-A1 Hexahydro-cycloheptapyrazole cannabinoid modulators JANSSEN PHARMACEUTICA N.V. (BE) 2007-05-31 US disclosed
US-20070123578-A1 Hexahydro-cycloheptapyrazole cannabinoid modulators JANSSEN PHARMACEUTICA N.V. (BE) 2007-05-31 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 (3 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-20090197886-A1 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS CNR2, CNR1, FAAH CNR1 2/4885CNR2 1/4885GUCY1B2 450/4885
US-20080070968-A1 Hexahydro-Cycloheptapyrazole Cannabinoid Modulators CNR2, CNR1, FAAH CNR1 2/4885CNR2 1/4885GUCY1B2 450/4885
US-20070123578-A1 Hexahydro-cycloheptapyrazole cannabinoid modulators CNR2, CNR1, FAAH CNR1 2/4885CNR2 1/4885GUCY1B2 450/4885

“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.