SCHEMBL5608709

SCHEMBL5608709

O=[N+]([O-])C12CC3CC([N+](=O)[O-])(C1)CC([N+](=O)[O-])(C3)C2

nearest known ligand 0.41

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CRHBP P24387 1/20 0.41
CRHR2 Q13324 1/20 0.41
NLRP3 Q96P20 1/20 0.30

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
SCHEMBL6232248 0.87 GRIN1 (0.39) CRHBPCRHR2
SCHEMBL5608934 0.87 GRIN1 (0.39) CRHBPCRHR2
SCHEMBL5607875 0.87 CRHBP (0.38) CRHBPCRHR2
SCHEMBL5608457 0.84 CRHBP (0.39) CRHBPCRHR2
SCHEMBL1073402 0.82 GRIN1 (0.43) CRHBPCRHR2
SCHEMBL5607482 0.82 PKM (0.33) CRHBPCRHR2NLRP3
SCHEMBL5917100 0.78 CRHBP (0.50) CRHBPCRHR2
SCHEMBL1200529 0.78 GRIN2D (0.35) CRHBPCRHR2NLRP3
SCHEMBL5608209 0.77 PKM (0.33) NLRP3
SCHEMBL6232956 0.76 EPHX1 (0.36) CRHBPCRHR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-RE39744-E1 Adamantane derivatives and process for producing them DAICEL CHEMICAL INDUSTRIES, LTD. (JP) 2007-07-24 US disclosed
EP-0897747-B1 NITRATION OR CARBOXYLATION CATALYSTS DAICEL CHEM (JP) 2006-04-05 EP disclosed
EP-1574495-A1 Adamantane derivatives Daicel Chemical Industries, Ltd. (JP) 2005-09-14 EP disclosed
EP-1574494-A1 Adamantane derivative Daicel Chemical Industries, Ltd. (JP) 2005-09-14 EP disclosed
US-6468487-B1 SUCH AS N-HYDROXYPHTHALIMIDE; DIRECTLY AND EFFICIENTLY REACTING ADAMANTANE WITH NITROGEN OXIDE OR WITH CARBON MONOXIDE AND OXYGEN DAICEL CHEMICAL INDUSTRIES, LTD. (JP) 2002-10-22 US disclosed
US-6392104-B1 CHEMICAL INTERMEDIATES FOR DRUGS, AGRICULTURE DAICEL CHEMICAL INDUSTRIES, LTD. (JP) 2002-05-21 US disclosed
EP-0927711-A1 ADAMANTANE DERIVATIVES AND PROCESS FOR PRODUCING THEM Daicel Chemical Industries, Ltd. (JP) 1999-07-07 EP disclosed
EP-0897747-A1 NITRATION OR CARBOXYLATION CATALYSTS Daicel Chemical Industries, Ltd. (JP) 1999-02-24 EP disclosed
US-4329522-A 1,3,5,7-Tetranitroadamantane and process for preparing same THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE ARMY (US) 1982-05-11 US disclosed