SCHEMBL176676

SCHEMBL176676

COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 1/20 0.42
KMT2A Q03164 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
LNPEP Q9UIQ6 1/20 0.38
NOS3 P29474 1/20 0.37
NOS1 P29475 1/20 0.37
NOS2 P35228 1/20 0.37
CTSL P07711 1/20 0.37
CTSS P25774 1/20 0.37
TSHR P16473 1/20 0.36
KDM4E B2RXH2 1/20 0.36
RET P07949 1/20 0.35
CNR1 P21554 1/20 0.35
CNR2 P34972 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
SCHEMBL176532 0.97 NOS2 (0.39) NLRP3NOS3NOS1NOS2KDM4E
SCHEMBL14089768 0.92 CTSL (0.36) NLRP3CTSLCTSSRET
SCHEMBL176718 0.92 NLRP3 (0.41) NLRP3KMT2ANPSR1LNPEPCTSL
SCHEMBL4210979 0.91 MME (0.39) CNR1CNR2
SCHEMBL176478 0.90 CNR2 (0.38) NLRP3NOS3NOS1NOS2CTSL
SCHEMBL4209660 0.88 OPRM1 (0.40) CNR1CNR2
SCHEMBL177042 0.86 CNR2 (0.43) NLRP3LNPEPCTSLCTSSCNR1
SCHEMBL13745542 0.84 CNR1 (0.44) NLRP3NOS2CNR1CNR2
SCHEMBL176961 0.84 CNR1 (0.44) NLRP3NOS2CNR1CNR2
SCHEMBL2717465 0.83 NLRP3 (0.48) NLRP3KMT2ANPSR1LNPEPTSHR

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8378096-B2 Hexahydro-cycloheptapyrazole cannabinoid modulators JANSSEN PHARMACEUTICA N.V. (BE) 2013-02-19 US claimed
EP-1937259-B1 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2011-11-23 EP claimed
EP-2139328-A2 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS Janssen Pharmaceutica, N.V. (BE) 2010-01-06 EP claimed
WO-2008115705-A2 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2008-09-25 WO claimed
US-20080070968-A1 Hexahydro-Cycloheptapyrazole Cannabinoid Modulators JANSSEN PHARMACEUTICA N.V. (BE) 2008-03-20 US claimed
US-20070123578-A1 Hexahydro-cycloheptapyrazole cannabinoid modulators JANSSEN PHARMACEUTICA N.V. (BE) 2007-05-31 US claimed
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-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-8378096-B2 Hexahydro-cycloheptapyrazole cannabinoid modulators 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
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
WO-2008115705-A2 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2008-09-25 WO 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
WO-2007038036-A1 HEXAHYDRO-CYCLOHEPTAPYRAZOLE CANNABINOID MODULATORS JANSSEN PHARMACEUTICA, N.V. (BE) 2007-04-05 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 (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 NLRP3 3344/4885KMT2A 2346/4885NPSR1 161/4885
US-20080070968-A1 Hexahydro-Cycloheptapyrazole Cannabinoid Modulators CNR2, CNR1, FAAH NLRP3 3344/4885KMT2A 2346/4885NPSR1 161/4885
US-20070123578-A1 Hexahydro-cycloheptapyrazole cannabinoid modulators CNR2, CNR1, FAAH NLRP3 3344/4885KMT2A 2346/4885NPSR1 161/4885

“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.