SCHEMBL176445

SCHEMBL176445

O=C(N[C@@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 4/20 0.59
MAPK1 P28482 6/20 0.36
AURKA O14965 4/20 0.36
CDK2 P24941 3/20 0.36
MDM2 Q00987 1/20 0.36
CHRM4 P08173 1/20 0.35
TRPV1 Q8NER1 1/20 0.34
ACKR3 P25106 1/20 0.34
PHGDH O43175 1/20 0.34
GUCY1B2 O75343 1/20 0.33
GUCY1A2 P33402 1/20 0.33
GUCY1A1 Q02108 1/20 0.33
GUCY1B1 Q02153 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
SCHEMBL176749 0.95 CNR2 (0.52) CNR2CHRM4TRPV1ACKR3
SCHEMBL176525 0.95 CNR2 (0.52) CNR2CHRM4TRPV1ACKR3
SCHEMBL176486 0.92 CNR2 (0.49) CNR2MAPK1CHRM4TRPV1
SCHEMBL176604 0.91 CNR2 (0.50) CNR2MAPK1CHRM4TRPV1ACKR3
SCHEMBL176637 0.89 CNR2 (0.47) CNR2CHRM4TRPV1
SCHEMBL3470458 0.87 CNR2 (0.42) CNR2CHRM4TRPV1
SCHEMBL300483 0.83 CNR2 (0.44) CNR2CHRM4TRPV1ACKR3
SCHEMBL13745143 0.82 CNR2 (0.67) CNR2
SCHEMBL176755 0.82 CNR2 (0.67) CNR2
SCHEMBL176651 0.75 CNR2 (1.00) CNR2MAPK1AURKACDK2PHGDH

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 CNR2 1/4885MAPK1 2449/4885AURKA 4538/4885
US-20080070968-A1 Hexahydro-Cycloheptapyrazole Cannabinoid Modulators CNR2, CNR1, FAAH CNR2 1/4885MAPK1 2449/4885AURKA 4538/4885
US-20070123578-A1 Hexahydro-cycloheptapyrazole cannabinoid modulators CNR2, CNR1, FAAH CNR2 1/4885MAPK1 2449/4885AURKA 4538/4885

“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.