SCHEMBL2127104

SCHEMBL2127104

CN(C)c1nc(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2CN)c(-c2cccc(C(F)(F)F)c2)s1

nearest known ligand 0.39

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 16/20 0.39
HCRTR2 O43614 15/20 0.39
RORC P51449 2/20 0.36
MEN1 O00255 1/20 0.35
ALDH1A1 P00352 1/20 0.35
POLB P06746 1/20 0.35
KMT2A Q03164 1/20 0.35
UCHL1 P09936 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
SCHEMBL983575 0.89 HCRTR1 (0.41) HCRTR1HCRTR2
SCHEMBL2127118 0.89 HCRTR1 (0.47) HCRTR1HCRTR2
SCHEMBL2126116 0.88 HCRTR1 (0.40) HCRTR1HCRTR2
SCHEMBL2127097 0.88 HCRTR1 (0.39) HCRTR1HCRTR2RORCMEN1KMT2A
SCHEMBL2127897 0.87 HCRTR1 (0.46) HCRTR1HCRTR2
SCHEMBL982926 0.87 HCRTR1 (0.44) HCRTR1HCRTR2
SCHEMBL2126133 0.86 HCRTR1 (0.41) HCRTR1HCRTR2ALDH1A1
SCHEMBL2125626 0.84 HCRTR1 (0.45) HCRTR1HCRTR2RORC
SCHEMBL2127485 0.84 HCRTR1 (0.44) HCRTR1HCRTR2
SCHEMBL2126486 0.84 HCRTR1 (0.44) HCRTR1HCRTR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8236801-B2 2-aza-bicyclo[2.2.1]heptane derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2012-08-07 US claimed
EP-2247586-B1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2012-04-25 EP claimed
US-8236801-B2 2-aza-bicyclo[2.2.1]heptane derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2012-08-07 US disclosed
EP-2247586-A1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES Actelion Pharmaceuticals Ltd. (CH) 2010-11-10 EP disclosed
WO-2009104155-A1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2009-08-27 WO disclosed